Course Structure

Introduction

While providing dedicated subject-specific learning, our Chemistry degrees strongly emphasise opportunities to develop generic problem-solving and reflective-working practices applicable to a range of career paths and patterns of employability.

Many of the elements of the BSc are in common with the MChem programme, and allow students to transfer between the two pathways, subject to meeting the appropriate programme requirements.

All degrees are modular, with six modules in each year. All provide a thorough training in the main subject areas (Analytical, Inorganic, Organic and Physical Chemistry) through compulsory core modules which offer in-depth study of these areas.

Stage 1

Following the introductory studies and laboratory work in the first Semester students then take modules in the second Semester which explore in more depth the fundamental subject areas of Chemistry: Analytical, Inorganic, Organic and Physical Chemistry.

Stage 1 courses are outlined below:

Organic Chemistry Level 1
Introductory Mathematics
Inorganic Chemistry 1
Physical Theory
Introduction to Chemical Products and Processes

Stage 2

Students are required to take six modules of chemistry, designed to extend their knowledge of the traditional subject areas of analytical, inorganic, organic and physical chemistry, in addition to introducing aspects of applied chemistry, spectroscopy and theoretical chemistry. Each of the modules contain both practical and coursework components allowing students to develop, practice and demonstrate a wide range of professional skills.

Stage 2 courses are outlined below:

Structural Chemistry
Organic Chemistry 2
Inorganic Chemistry 2
Industrial and Green Chemistry
Quantum Theory, Spectroscopy and Bonding
Physical Chemistry 2

Stage 3

In addition to taking modules which develop knowledge of the key subject areas students also take an options module and a double-weighted research project directly supervised by a member of staff which will help them experience the full breadth of key areas in Chemistry and acquire both subject-specific and generic skills to act as a springboard to a successful career. Within this Advanced Practical work all students carry out inorganic, organic and physical chemistry project work.

Different pathways offer opportunities to specialise. The specialist pathways available consist of additional elements which are detailed below:

MChem Chemistry with Study Abroad: Students spend their third year in an overseas academic institution then return to Queen's for a final year of study.

BSc Chemistry with a Year in Industry:
Students spend their third year working in industry - subject to the availability of a suitable placement - then return to Queen's for a final year of study.

MChem Chemistry with a Year in Industry:
Students spend their fourth year working in industry - subject to the availability of a suitable placement - then return to Queen's for a final year of study.

BSc Medicinal Chemistry:
Students take modules which include Biochemistry and Medicinal Chemistry, and undertake a medicinal chemistry project.
There are also BSc Medicinal Chemistry with a Year in Industry, MChem Medicinal Chemistry and MChem Medicinal Chemistry with a Year in Industry courses.


Stage 3 courses are outlined below:

Inorganic Chemistry 3
Physical Chemistry 3
Advanced Chemistry Options
Organic Chemistry 3
Advanced Practical Work in Chemistry.

Stage 4

Students carry out an independent research project.

Stage 4 courses are outlined below:
Chemical Research Project

Stage 4 optional modules (3 out of 5 required):
Advanced Organic Chemistry
Advanced Inorganic Chemistry
Advanced Physical Chemistry
Frontiers in Drug Development
Frontiers in Sustainable Chemistry

Contact Teaching Hours

Large Group Teaching

7 (hours maximum)
7 hours of lectures or seminars

Small Group Teaching/Personal Tutorial

2 (hours maximum)
2 hours of tutorials (or later, project supervision) each week

Medium Group Teaching

6 (hours maximum)
6 hours of practical classes or workshops each week; laboratory hours will increase as more project work is undertaken at Levels 3-4 (as applicable)

Personal Study

24 (hours maximum)
22–24 hours studying and revising in your own time each week, including some guided study using handouts, online activities, etc.

Learning and Teaching

At Queen’s, we aim to deliver a high-quality learning environment that embeds intellectual curiosity, innovation and best practice in learning, teaching and student support to enable student to achieve their full academic potential.

On the MChem Chemistry degree we do this by providing a range of learning experiences which enable our students to engage with subject experts and develop attributes and perspectives that will equip them for life and work in a global society. We make use of innovative technologies and a world class library to enhance their development as independent, lifelong learners.

Examples of the opportunities provided for learning on this course are:

Directed self-study

This is an essential part of life as a Queen’s student when important private reading, preparation for seminars / tutorials, writing of laboratory reports can be completed. You are encouraged to undertake private reflection on feedback, and at the later stages undertake independent research using the primary literature to support project work and critically review taught course material.

E-Learning technologies

Information associated with lectures and assignments is typically communicated via a Virtual Learning Environment (VLE) called Canvas. Opportunities to use IT programmes associated with data manipulation and presentation are embedded in the practicals and the project-based work.

Lectures

Introduce basic information about new topics as a starting point for further directed private study/reading. Lectures also provide opportunities to ask questions, gain some feedback and advice on assessments (normally delivered in large groups to all year group peers).

Personal Tutor

Undergraduates are allocated a Personal Tutor during Level 1 and 2 who meets with them on several occasions during the year to support their academic and professional development through the discussion of selected topics.

Practicals

These are essential to the training in this laboratory based subject area. You will have opportunities to develop technical skills and apply theoretical principles to real-life or practical contexts. Most of the core taught modules at Stages 1 and 2 have practical components associated with them, whilst stage 3 has a double weighted practical module. Typically at stage 1 you would be in the lab for two afternoons and in stages 2 to 3 it is two full days per week.

Seminars/tutorials

Significant amounts of teaching are carried out in small groups (typically 6-10 students). These provide an opportunity for students to engage with academic staff who have specialist knowledge of the topic, to ask questions of them and to assess their own progress and understanding with the support of peers. You should also expect to make presentations and other contributions to these groups as well as using them as a route to providing individual feedback.

Supervised projects

In the final year, you will be expected to carry out a significant piece of research on a topic or practical methodology that you have chosen. You will receive support from a supervisor who will guide you in terms of how to carry out your research. The supervisor and a second academic member of staff will formally meet, interview and review the work at the half way stage, and then provide support in the write up stage, although weekly contact is anticipated in most projects within the School.

Assessment

Assessments associated with this course are outlined below:

• The way in which you are assessed will vary according to the Learning objectives of each module. Some modules are assessed solely through project work or written assignments. Others are assessed through a combination of coursework and end of semester examinations. Details of how each module is assessed are shown in the Student Handbook which is provided to all students through the VLE.

Feedback

As students progress through their course at Queen’s they will receive general and specific feedback about their work from a variety of sources including lecturers, module co-ordinators, placement supervisors, personal tutors, advisers of study and peers. University students are expected to engage with reflective practice and to use this approach to improve the quality of their work. Feedback may be provided in a variety of forms including:

• Feedback provided via formal written comments and marks relating to work that you, as an individual or as part of a group, have submitted.
• Face to face comments. This may include occasions when you make use of the lecturers’ advertised “office hours” to help you to address a specific query.
• Placement employer comments or references
• Online or emailed comments.
• General comments or question and answer opportunities at the end of a lecture, seminar or tutorial.
• Pre-submission advice regarding the standards you should aim for and common pitfalls to avoid. In some instances, this may be provided in the form of model answers or exemplars which you can review in your own time.
• Feedback and outcomes from practical classes.
• Comments and guidance provided by staff from specialist support services such as, Careers, Employability and Skills or the Learning Development Service.

Modules

• Year 1

  Core Modules

  Physical Theory (30 credits)

  ×

  Physical Theory

  Overview

  STAFF
  
  NAME CONTRIBUTION
  Dr A. Doherty
  A.P.Doherty@qub.ac.uk Kinetics (6 hours lectures, 2 hours seminars)
  Electrochemistry (5 hours lectures, 1 hour seminar and 1 tutorial)
  Dr M. Huang
  m.huang@qub.ac.uk Laboratory Classes
  Dr P. Kavanagh
  p.kavanagh@qub.ac.uk Phase Equilibria, (10 hours lectures, 3 hours seminars, 2 hours assessment); Laboratory Classes
  Dr L. Moura
  l.moura@qub.ac.uk Basic Thermodynamics, (8 hours lectures, 4 hours seminars and 1 tutorial)
  Dr L. Stella
  l.stella@qub.ac.uk Computer Workshops (6 hours)
  Dr J. Thompson
  jillian.thompson@qub.ac.uk Chemical Equilibria (10 hours lectures, 3 hours seminars); Laboratory Classes
  Dr J. Vyle
  j.vyle@qub.ac.uk Physical Chemistry Aspects of Drug Design (6 hours lectures, 3 hours seminars and 1 tutorial)
  
  Lecture content
  Chemical Equilibria (10 hours lectures, 3 hours seminars):
   1.1 Introduction to physical chemistry: review states of matter and introduction to ideal gases and ideal solutions, enthalpy and internal energy, Hess cycles, heat capacity and heat transfer.
   1.2 Chemical Equilibria: Definitions and calculations involving equilibrium constants Kc and Kp, including examples of homogeneous and heterogeneous equilibria (Ksp). Definitions and calculations involving enthalpy of solution and lattice energy. Application of Le Chatelier’s Principle to determine the effect of change in concentration, pressure, temperature and catalyst on the composition of the reaction mixture and the equilibrium constant. The Common Ion Effect.
   1.3 Acids and Bases: Definitions of conjugate acid and base; strong and weak acids and bases. Calculation of pH, pKa and pKb. The special case of water Kw and pKw Terminology in acid/base titrations, calculation of pH at the end point, and indicators. Definition of a buffered solution and calculation of its pH. Examples of polyfunctional acids and their behaviour in titrations.
  
  Phase Equilibria (10 hours lectures, 3 hours seminars, 2 hours class test – first semester):
   2.1. Phase Change: Phase changes including melting temperature, boiling temperature, density and molar volume, lattice energy, bond dissociation energy, enthalpy of vaporisation, introduction to entropy.
   2.2. One Component Systems: Phase equilibria in single component systems using simple
  P-T diagrams, the phase rule. Vapour pressure – temperature relationships: the Clapeyron and Clausius-Clapeyron Equations, the Antoine Equation.
   2.3. Two-component systems (vapour-liquid equilibria of ideal systems): Raoult’s Law, Dalton’s Law and Henry’s Law applied to ideal two component systems, volatility and relative volatility, constant pressure diagrams (x,y and T-x,y) and the Lever rule.
   2.4. Introduction to non-ideal solutions: An azeotrope being a mixture that vaporizes and condenses without a change in composition; a eutectic being a mixture that freezes and melts without change of composition.
   2.5. Colligative properties: Relative lowering of vapour pressure, boiling point elevation and boiling point depression in binary solutions containing non-volatile solutes; osmotic pressure.
  
  Kinetics (6 hours lectures, 2 hours seminars):
   3.1. Key concepts: Elementary reactions, reaction molecularity, molecularity vs. stoichiometry, definition of reaction rates, calculating reaction rates from experimental data, writing differential rate laws, reaction orders, order vs. molecularity, reaction rate constants, initial rates method, integrated rate laws (how and why), collision and transition state theories, Arrhenius rate law and activation energy, reaction kinetics in relation to reaction mechanism. Catalysis. Methods of measuring reaction rates.
   3.2. Derivation of rate equations: Derivation of zero, 1st and 2nd rate laws, experimental data analysis and visualisation, Obtaining reaction orders and rate constants by the initial rates method. Analysing data using integrated rate laws and making predictions.
   3.3. Collision and transition state theories: The Arrhenius equation. Activation by collision and the collision theory. Measurement of activation energies.
   3.4. Classes of reaction: Simple gas phase reactions. Chain and branched chain reactions. Reactions in solution, reactions of solids, catalysed reactions.
  
  Basic Thermodynamics, (8 hours lectures, 4 hours seminars and 1 tutorial):
   4.1. Summary review. Thermodynamics and the concepts of temperature, heat/energy flow and thermal equilibrium. Introduction to enthalpy, work, internal energy, zeroth law of thermodynamics, the first law of thermodynamics, state function, standard conditions, enthalpy of formation.
   4.2. The direction of spontaneous change. Spontaneous vs non-spontaneous change. Entropy as criterion for spontaneous change. Reversible and irreversible processes. Classical and molecular basis of entropy.
   4.3. The second law of thermodynamics. Examples and calculations using standard entropies; entropy changes with volume, temperature, phase transitions and chemical reactions.
   4.4. Absolute entropy and the third law of thermodynamics.
   4.5. Chemical equilibrium: Gibbs energy and spontaneity, energy minimum, direction of chemical change and influence of enthalpy and entropy. Variation of Gibbs energy with temperature, pressure and concentration. Gibbs energy relationship with equilibrium and the equilibrium constant. Examples and calculations.
   4.6. Gibbs energy and phase equilibria. The thermodynamics of transition. Review of one component and two component phase diagrams. Liquid-liquid equilibria, phase separation, critical solution temperature, distillation of partially miscible liquids. Examples of extractions, separations and molecular interactions.
  
  Electrochemistry (5 hours lectures, 1 hour seminar and 1 tutorial) :
   5.1. Introduction to Electrochemistry: Equilibrium vs. Dynamic Electrochemistry classification; Units / dimensions electronic charge, coulombs; Review of Faraday’s Law; What is an electrode? Redox reactions at electrodes; Charge separation at interfaces and interfacial electric potential; Spontaneous vs. non-spontaneous charge separation; “Kinds” of electrodes; Electrode potentials = ΔG / -nF; Nernst equations for different “kinds” of electrodes; Effects of temperature and concentration on electrode potentials; Importance of the Standard Hydrogen Electrode.
   5.2 Electrochemical Cells: Electrochemical series; Electrochemical cells, net cell reactions, cell diagrams; Calculating cell potentials, ΔG overall and K, equilibrium constant; Calculating solubility of salts from cell potential measurements; Calculating cell potentials from thermodynamic data; H2/O2 fuel cell description / performance; Cell thermodynamics, potentials vs. ΔS (entropy changes) relationship.
  
  Physical Chemistry Aspects of Drug Design (6 hours lectures, 3 hours seminars and 1 tutorial):
   6.1 Introduction to the physical properties of drugs and their targets: Recognising hydrogen bond donors and acceptors in biomolecules and in API’s (especially β-lactam antibiotics); binding affinities and selectivity; screening potential drug molecules using Lipinski’s Rule; prodrug activation strategies.
   6.2 Basic Pharmacodynamics and Pharmacokinetics: Quantitative dose response curves and rates of elimination.
  
  Laboratory Classes (21 hours):
   Students will be divided into groups. Each group will carry out 7 different experiments (3 hrs each):
   P1 The Catalysed Decomposition of Hydrogen Peroxide in Aqueous Solution;
   P2 Buffers and pH Measurement;
   P3 Phase Transfer and Solubility of I3-;
   P4 Concentration Cells and Electrode Potentials;
   P5 Enthalpy and Entropy of Vaporisation;
   P6 Determination of the Activation Energy of a Reaction;
   P7 Visualisation of 3D structure of a medicinal chemistry compound.
   Both an individual COSHH assessment and pre-lab assessment as well as an individual post-lab report will be submitted for each experiment as indicated on Canvas.
  
  Computer Workshops (6 hours):
   Students will attend two computer-based workshops
   Using Excel for calculation and graphing
   Using Excel for statistical analysis

  Learning Outcomes

  On completion of this module a learner should be able to:
   Explain and use equations to describe chemical systems at equilibrium.
   Describe the general principles of phase equilibria as applied to single and binary component systems.
   Understand and apply the basic rules of chemical kinetics.
   Describe and apply the general principles of the first and second laws of thermodynamics.
   Describe equilibria of electrochemical cells and discuss applications of electrochemical theory.
   Explain the chemistry of drug design and interaction.
   Improved practical skills:
   General chemical and engineering laboratory skills including estimation of experimental error.
   Increased awareness of laboratory health and safety requirements.
   Use of Excel for calculations and graphing.
   Use of ChemDraw for presentation of chemical structures.
   Gained transferrable skills:
   Basic thermodynamic, kinetic and electrochemistry knowledge, basic laboratory skills, use of ChemDraw, Excel and estimation of error in experimental results.

  Skills

  Skills associated with module:
  Thermodynamic and kinetic problem solving (including numerical), Excel-based calculations, graphing. General chemical and engineering laboratory skills including statistical analysis.
  In addition,
  Communication – spoken during practicals, tutorials and seminars and written in lab reports, tutorials, class tests and exam.
  Numeracy – basic algebra and calculus.
  Improved independent learning and time management.
  Problem-solving –solving problems in exams, tutorials, seminars and practicals.
  Safe handling of chemical materials, taking into account their physical and chemical properties, including any specific hazards associated with their use. Accurate measurement and recording of data and appreciation of error.
  Standard laboratory procedures involved in physical chemistry.

  Coursework

  15%

  Examination

  60%

  Practical

  25%

  Credits

  30

  Module Code

  CCE1102

  Teaching Period

  Both

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Organic Chemistry Level 1 (30 credits)

  ×

  Organic Chemistry Level 1

  Overview

  STAFF
  
  NAME CONTRIBUTION
  Prof. Paul J. Stevenson
  p.stevenson@qub.ac.uk
  Introduction to Organic Chemistry and Functional Group Chemistry Part 1
  (18 Lectures, Seminar); Oxidation And Reduction REDOX Processes (6 Lectures, Tutorial, Seminar)
  
  Semester 1 CHM1101 Practical Class Coordinator
  Dr. Kirill Tchabanenko
  k.tchabanenko@qub.ac.uk
  Infrared, NMR and Mass Spectroscopy (6 Lectures, Tutorial, Seminar); Aromaticity and Aromatic Chemistry (6 Lectures, Tutorial, Seminar)
  
  Semester 2 CHM1101 Practical Class Coordinator and Module Cordinator
  Dr Paul Dingwall
  p.dingwall@qub.ac.uk
  Carbonyl Chemistry and Acidity (6 Lectures, Tutorial, Seminar)
  1 Revision Lecture, 1 Tutorial
  
  Module Coordinator
  Dr Stephen Cochrane
  s.cochrane@qub.ac.uk
  Organic Chemistry Workshops (3 x 2h Workshops)
  
  Contents:
  SEMESTER 1
  
  INTRODUCTION TO ORGANIC CHEMISTRY (Prof. P. J. Stevenson):
   Structural formula to represent organic compounds, identify isomers and convert structural formula to molecular formula.
   Conformation, stereoisomerism sequence rule and diastereoisomerism.
   Role of mechanism in Organic Chemistry. Recognition of nucleophiles, electrophiles and bases
   Chemistry of common organic functional groups, Structure and prediction of chemistry and reactivity.
   Electrophilic addition to alkenes and alkynes.
   Electrophilic substitution of aromatic compounds.
   Chemistry of alcohols and conversion to alkyl halides
   SN1, SN2, E1, and E2 mechanisms.
   Chemistry of amines
   The chemistry of the carbonyl group. Nucleophilic addition, substitution by nucleophilic addition elimination.
  
  SEMESTER 2
  
  OXIDATION AND REDUCTION REDOX PROCESSES (Prof. P J Stevenson):
   Definition of REDOX processes.
   Functional group interconversions based on REDOX processes.
   Classes of oxidants including oxygen, ozone, N-oxides, peroxides, peroxyacids, transition metal and p-block elements in high oxidation states.
   Classes of reductants including hydrogen, hydrides of boron and aluminium, and electropositive elements such as sodium and magnesium.
  
  CARBONYL CHEMISTRY AND ACIDITY (Dr P. Dingwall)
   Develop an understanding of the pKa and pKaH scales.
   Appreciate how the pKaH scale can be used to determine nucleophile strength and leaving group ability.
   Reason through the factors that affect the stability of a conjugate base and appreciate how to use this knowledge to predict approximate pKa values and positions of equilibrium.
   Understand factors that govern nucleophilic addition to the carbonyl group.
   Understand the differences between acid and base catalysed mechanisms.
   Understand factors that govern nucleophilic substitution at the carbonyl group.
   Be able to predict whether a nucleophilic substitution to a carbonyl group is likely to proceed.
   Appreciate the differences in reactivity of α,β-unsaturated carbonyl compounds
   Understand the factors that control the regioselectivity of 1,2- vs 1,4-addition in such α,β-unsaturated systems
   Understand the impact of kinetic and thermodynamic control in organic reactions.
  
  AROMATICITY AND AROMATIC CHEMISTRY(Dr K. Tchabanenko):
   The Huckel Rule of Aromaticity
   The bonding in benzene: concepts of resonance, delocalisation and aromatic stabilisation.
   Nomenclature of substituted aromatics.
   Electrophilic Aromatic Substitution Reactions: mechanisms and prominent (name) reactions: nitration, halogenation, acylation, and alkylation.
   Directing Effects in Electrophilic Aromatic Substitution Reactions.
   Aromatic amines and diazonium salts: preparation and reactions of.
   Electrophilic substitution of heteroaromatic compounds.
   Diazotisation of aniline, Nucleophilic substitution of diazonium species. Preeparation of phenols.
   Synthesis and strategies in preparation of polysubstituted benzenes.
  
  INFRARED, NMR AND MASS SPECTROSCOPY (Dr K. Tchabanenko):
  
   The electromagnetic spectrum. Energy absorption.
   IR Spectroscopy
   Hooke's Law approximation, stretching and bending vibration modes.
   IR spectrometers.
   Characterisation by IR spectroscopy - group frequencies, finger print region.
   Specific group frequencies - C-H stretch, (bend), C=C and C=C stretch, O-H stretch, N-H stretch, C=O stretch (and factors affecting it), C=N stretch, o-, m-, p-bend in mono- and disubstituted benzene derivatives.
   Uses of IR spectroscopy.
   A Brief Introduction to 1H NMR Spectroscopy
   The Nuclear Magnetic Resonance (NMR) Spectrometer.
   Examples of 1H NMR spectra of various small organic molecules.
   The concepts chemical shift variation; shielding and deshielding effects. Spin-Spin Splitting and the (n+1) rule.
   Applications of spectroscopic methods in structure identification.
  
  ORGANIC CHEMISTRY WORKSHOPS (Dr Stephen Cochrane):
  
   Practice and application of all the chemistry covered in this course
   SN1, SN2, E1, and E2 reactions
   Carbonyl chemistry
   REDOX chemistry

  Learning Outcomes

  On successful completion of this module the student will:
  
  On successful completion of this module students will:
   Have a good working knowledge of the fundamental reactions and reagents of synthetic organic chemistry and of the chemistry of important, commonly-encountered, organic functional groups.
   Be capable of drawing basic organic reaction mechanisms and have a good awareness of key stereochemical principles and factors determining organic molecule reactivity.
   Begin to develop an understanding of the pKa scale and its uses for understanding reactivity
   Understand and rationalise reactivity of nucleophilic addition and substitution at the carbonyl group
   Be able to use IR, UV/VIS, Mass and NMR spectroscopies to help determine the structures of organic molecules.
   Master the rudiments of practical experimental organic chemistry.

  Skills

  Learners are expected to demonstrate the following on completion of the module:
  
   You will learn how to take good notes from lectures.
   You will begin to understand the principles of mechanistic organic chemistry and ‘curly-arrow’ pushing, and learn the basic language that we speak in the organic chemistry world.
   You will learn how to preform functional group interconversions build simple acyclic molecules from simple, readily-available organic chemical starting materials and basic chemical feedstocks.
   You will become familiar with how to do organic chemical reactions in the laboratory.

  Coursework

  15%

  Examination

  70%

  Practical

  15%

  Credits

  30

  Module Code

  CHM1101

  Teaching Period

  Both

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Inorganic Chemistry Level 1 (30 credits)

  ×

  Inorganic Chemistry Level 1

  Overview

  Staff:
  Dr A. C. Marr a.marr@qub.ac.uk
  General Chemistry (18 Lectures); Skills Workshop – Essential calculations for practical chemistry.
  Prof. Małgorzata Swadzba-kwasny m.swadzaba-kwasny@qub.ac.uk Main Group Chemistry (10 Lectures, 2 Seminars); Skills Workshop – Scientific Writing and researching skills.
  Prof. Stuart James s.james@qub.ac.uk
  Introduction to Coordination Chemistry (10 Lectures, 2 Seminars)
  Prof. Peter Nockemann p.nockemann@qub.ac.uk
  Introduction to Solids (10 Lectures, 2 Seminars)
  Dr P C Marr p.marr@qub.ac.uk
  Skills Workshop – Laboratory Skills.
  
  Contents:
  Elements, Atoms, ions, electrons and the periodic table:
   This course aims to give an introduction to the fundamental principles of atoms from the chemists’ viewpoint. Starting from a simple model and using the results of quantum mechanics a more appropriate model of the atom is presented. From this model trends in atomic and ionic properties which enable us to explain differences and similarities and predict the properties of different elements can be deduced.
   The following topics are covered:
   The Basics: Element, The periodic table, atom, mole...
   The Atom: The Bohr Atom.
   The Electron: Wave-Particle Duality and The Schrödinger Wave Equation, Probability Density, Radial Distribution Function, Orbitals, Quantum Numbers, s and p Orbitals, Phase, d Orbitals.
   More than One Electron: Filling orbitals, The aufbau principle, The Pauli Exclusion Principle, Hund’s rules, Penetration, Shielding, Effective Nuclear Charge, Slater’s Rules, Size.
   Trends: Ionization energy, Electron attachment enthalpy (affinity), Electronegativity, Ionic radii, Polarizability and polarizing power, Hydration enthalpies, Redox potentials.
  
  Structure and Bonding:
   This course introduces some important theories of bonding. Theories of bonding are discussed in some detail for discrete molecules. The discussion of bonding in molecular species centres on the valence bond and molecular orbital theories.
   Intermolecular forces between molecules are also discussed.
   Introduction to bonding: Discussion of types of structure and common bonding theories, examples of representative structures.
   Hormonuclear Diatomic Molecules: Interatomic distance and covalent radii, Potential energy curves, attractive and repulsive forces, bond energy and enthalpy. Lewis structures, filled shells, the octet rule. Wavefunction, introduction to valence bond theory and molecular orbital theory, Valence bond theory: ionic and covalent contributions, resonance; Molecular orbital theory: molecular orbitals, linear combinations of atomic orbitals, orbital overlap, bonding and antibonding orbitals, MO diagrams, some shapes of MO’s, labelling MO’s, examples of simple MO diagrams, bond order.
   Heteronuclear Diatomic Molecules: Lewis structures, valence bond approach, Molecular orbital theory, energy matching, symmetry, non bonding orbitals; electronegativity, electric dipole moments, carbon monoxide, isoelectronic molecules.
   Polyatomic Molecules: Metal complexes and covalent polyatomics, coordination number, common geometries, molecules obeying the octet rule, valence bond theory, expanding the octet, hybridization (sp, sp2, sp3, sp3d, sp3d2), formal charge, single, double and triple carbon-carbon bonds, molecular shapes; molecular orbital theory: ligand group orbitals; comparison of VB and MO, macromolecules, fullerenes, proteins and hydrogen bonding.
   Intermolecular Forces: Van-der-Waal forces, strength of forces.
   Introduction to solids with extended structures: metals and semi-metals, ionic solids and covalent solids.
  
  Main Group Chemistry:
   Definitions: Oxidation Number and State, Valency.
   Brønsted and Lewis acidity and basicity; hard and soft principles.
   Chemistry of the s-block.
   Introduction to the chemistry of the p-block elements, emphasizing:
   Halides and hydrides.
   Multiple bonding.
   Molecular geometries (VSEPR theory).
   Effective atomic number rule (Octet Rule).
   Hypervalency.
   Hydrogen Bonding.
  
  Introduction to Coordination Chemistry:
   Introduction to coordination chemistry of the d-block elements.
   Trends and generalized properties, oxidation states.
   Complexes and ligands, (Lewis acids / bases).
   Co-ordination number, geometry, denticity, and chelates.
   Nomenclature
   Isomerism; geometrical, optical, ionisation, hydration, ligand, linkage and co-ordination.
   Crystal field theory d-orbital splitting in octahedral, tetrahedral and square planar complexes, Δ, high / low spin.
   Exploration of thermodynamic stability.
   Redox Potentials
  
  Introduction to Solids:
   States of matter and intermolecular forces
   Structure, energy and chemical bonding of solids
   Basic principles of chemistry in the solid state
   Structures of the elements, packing of spheres and metal structures
   Relationship between electronic structure, chemical bonding and crystal structure
   Salts, metals, ceramics, semiconductors and polymers
   Basic chemical and physical properties of solids
   Applications in materials chemistry
  
  Skills Workshops
   Scientific writing and researching skills
   Laboratory Skills
   Essential calculations for practical chemistry

  Learning Outcomes

  Learning outcomes:
  At the end of the module the students are expected to:
  • understand electronic configurations and the fundmanetals of bonding
  • understand Brønsted and Lewis acidity.
  • determine the oxidation state, valency and molecular geometry in simple inorganic compounds.
  • have a general overview of s and p-block chemistry.
  • have a general overview of d-block chemistry
  • have a general overview of the principles of chemistry in the solid state
  • perform simple synthetic procedures following a method.
  • Obtain and analyse data from physico-chemical phenomena.

  Skills

  Skills associated with module:
  (All below are practised only):
   Communication – some spoken during practicals and help sessions but in general written.
   Numeracy – Level 3 attainment in maths and numbers
   Improving own learning & performance – Basic level of time management
   Problem-solving – Basic level of solving problems in exams, class tests. seminars and laboratories.
   Safe handling of chemical materials, taking into account their physical and chemical properties, including any specific hazards associated with their use.
   Standard laboratory procedures involved in synthetic and analytical work.

  Coursework

  15%

  Examination

  50%

  Practical

  35%

  Credits

  30

  Module Code

  CHM1102

  Teaching Period

  Both

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Introductory Mathematics for Chemists and Engineers (10 credits)

  ×

  Introductory Mathematics for Chemists and Engineers

  Overview

  STAFF
  
  NAME CONTRIBUTION
  Dr L. Stella
  l.stella@qub.ac.uk Weeks 1-5: Lectures (10 hrs); Tutorials (10 hrs).
  Dr B. Xiao
  b.xiao@qub.ac.uk Weeks 9-12: Lectures (8 hrs); Tutorials (8 hrs).
  Dr M. Huang
  m.huang@qub.ac.uk Weeks 6-8: Lectures (6 hrs); Tutorials (6 hrs).
  Demonstrators Tutorials (22 hrs)
  
  
  Detailed Syllabus – Lectures (26 Hours):
  Note: The following topics may be slightly rescheduled to meet the class requirements or due to unforeseen contingencies.
  
   Week 1: Foundation maths (2 hrs, only for non A-level Maths students)
  Why Maths? Numbers (integers, decimals, significant figures, scientific notation); Formula and algebraic manipulations; Role of units.
   Week 2: Introduction (2 hrs):
  Representing chemical data; linear dependence; equation of the line; interpolation; parabolic behaviour; inverse proportionality (hyperbolic behaviour); Cartesian representation of a function (analytic geometry); Implicit representation (circle, ellipse).
   Week 3: Basic Functions I (2 hrs):
  Polynomials; the parabola again; intersects and solution of second order equation; higher order equation; factorisation of polynomials; rational functions; singular points; drawing a rational function (the concept of limit); simplification of rational functions.
   Week 4: Basic Functions II (2 hrs):
  Circular functions (trigonometry); drawing circular functions (periodicity); waves; trigonometric identities; inverse functions; power laws; properties of powers; rational exponent; drawing power laws (rate of growth);
   Week 5: Basic Functions III (2 hrs):
  Real exponents (rational approximation); the exponential function; properties of the exponential; the logarithmic function (inverse of the exponential); properties of the logarithms; hyperbolic functions (link with the exponential function).
   Week 6: Differentiation I (2 hrs):
  Local behaviour of functions; finding the tangent line; definition of the derivative; derivatives polynomials and simple functions; Newton's method to find the roots of an equation; higher derivatives.
   Week 7: Differentiation II (2 hrs):
  Differentiation rules; derivatives of rational function; differentiation of complicated expressions (tricks); partial differentiation; differentiation of implicit functions (thermodynamic applications).
   Week 8: Differentiation III (2 hrs):
  Geometric application of the derivatives; minima and maxima; inflection points;
   Week 9: Integration I (2 hrs):
  The problem of measuring area; thermodynamic examples; the construction of the integral (Riemann); integration as the inverse of differentiation; simple integrals; improper integrals.
   Week 10: Integration II (2 hrs):
  Integration rules (by parts, by change of variables); Integrations of common functions (tricks); Integration of the solid of revolution.
   Week 11: Integration III (2 hrs):
  Integrals that cannot be computed analytically; numerical integration (trapezium and Simpson rules); analysis of the errors.
   Week 12: Complex numbers (2 hrs):
  Why complex numbers? the imaginary unit; the fundamental theorem of algebra; Adding and multiplying complex numbers; the complex conjugate; dividing complex numbers; polar representation; De Moivre's formula; complex exponential; Euler's formula; links to the circular functions.
  
   TUTORIALS (22 hours):
  Note: The following topics may be slightly rescheduled to meet the class requirements or due to unforeseen contingencies.
  
   Week 1: Foundation maths (2 hrs)
   Week 2: Introduction (2 hrs)
   Week 3: Basic functions I (2 hrs)
   Week 4: Basic functions II (2 hrs) – CANVAS Quiz (20%)
   Week 5: Basic functions III (2 hrs)
   Week 6: Differentiation I (2 hrs)
   Week 7: Differentiation II (2 hrs)
   Week 8: Differentiation III (2 hrs) – CANVAS Quiz (20%)
   Week 9: Integration I (2 hrs)
   Week 10: Integration II (2 hrs)
   Week 11: Integration III (2 hrs
   Week 12: Complex numbers (2 hrs) – CANVAS Quiz (20%)
   Week 13: Class test (40%)

  Learning Outcomes

  LEARNING OUTCOMES:
  At the end of the module, students will be able to:
  • Recognize and manipulate an appropriate range of mathematical tools required in chemistry and chemical engineering.
  • Demonstrate the application of mathematics to solve routine chemistry and chemical engineering problems.
  • Model simple chemistry and chemical engineering processes.
  
  In particular, students will be able to solve problems involving:
  • Polynomials and elementary functions
  • Cartesian representation of functions
  • Numerical solution of nonlinear equations
  • Differentiation and its applications
  • Integration and its applications
  • Complex numbers

  Skills

  SKILLS ACQUIRED:
  Students will grow their confidence in identifying and applying mathematical tools required to progress their studies in either chemistry or chemical engineering. During the module, students will practice:
  • Logical thinking
  • Critical assessment of a mathematical derivation
  • Independent and group learning

  Coursework

  100%

  Examination

  0%

  Practical

  0%

  Credits

  10

  Module Code

  CHE1107

  Teaching Period

  Autumn

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Introduction to Chemical Products and Processes (20 credits)

  ×

  Introduction to Chemical Products and Processes

  Overview

  STAFF
  
  NAME CONTRIBUTION
  Dr Robin Curry
  r.curry@qub.ac.uk
  3 Lectures (6. Energy generation; 7. Introduction to unit operation processes)
  2 Workshops (Energy generation)
  Dr Nicole Gui module co-ordinator
  m.gui@qub.ac.uk
  6 Lectures – 1. Introduction to Chemical Industry; 4. Materials and Energy Balances;
  15 Workshops – 2. Materials and Energy balances; 5.3; 5.5; 5.7.
  Dr Patricia Marr
  p.marr@qub.ac.uk
  6 Lectures (3. Principles of green and sustainable chemistry)
  2 Workshops (Sustainable chemistry)
  Dr Kevin Morgan
  k.morgan@qub.ac.uk
  6 Lectures ¬– 2. Unit Conversion and Dimensional Analysis; 5. Introduction to Chemical Manufacturing Processes (5.1, 5.2, 5.4; 5.6)
  5 Workshops – Units conversion and dimensional analysis; Case studies of industrial processing and manufacturing.
  
  Detailed Syllabus – Lectures/Tutorials (21 hours/24 hours):
   1. Introduction to Chemical Industry (Lec. 2 hrs.) Dr N. Gui
   1.1. Introduction to chemical industry. 1.2. Background and development of the Chemical Industry. 1.3. The future of chemical industry. 1.4. Introduction to sustainable processing.
  
   2. Unit Conversion & Dimensional Analysis (Lec. 2 hrs. Work. 2 hrs.) Dr K. Morgan
   2.1. System of units and unit conversion. 2.2 Physical properties. 2.3. Dimensional analysis. 2.4. Dimensionless groups.
  
   3. Principles of Green & Sustainable Chemistry (Lec. 6 hrs. Work. 2 hrs.) Dr P. Marr
   3.1. Principles of Green Chemistry. 3.2. Examples of green and sustainable Chemistry in practice.
  
   4. Material and Energy Balances Dr N. Gui
   4.1. Material balances: (Lec. 2 hrs. Work. 4 hrs.)
  -single unit and multiple unit systems under steady state condition.
  -Material balance for steady-state reaction system.
   4.2. Energy balances: (Lec. 2 hrs. Work. 4 hrs.)
  -single unit and multiple unit system under steady state condition.
  -energy balance for steady state reaction system.
   4.3. Steam tables (Work. 4 hrs.)
  
   5. Introduction to Chemical Manufacturing Processes (Lec. 4 hrs. Work. 6 hrs.)
   5.1. Introduction to product and process design. 5.2. Strategies of product and process design. 5.3. Flow diagrams. 5.4. Environmental and safety considerations. 5.5. Waste reduction and resource management. 5.6. Risk assessment. 5.7. Reporting design data. 5.8. Case studies of industrial manufacturing processes: process, applications, and environment pollution (workshops)
  
   6. Energy generation (Lec. 3 hrs. Work. 2 hrs) Dr R. Curry
   6.1. Introduction. 6.2. Renewable energy generation. 6.3. Bioenergy system.
  
  
  Renewable Energy Generation – Group projects:
   For renewable energy generation, students will be divided into small groups and given a consultancy brief to provide advice to a locally-based company on an outline design of a Gasifier Plant, to provide renewable energy for their manufacturing facility. Each group must review the range of gasifier designs currently in operation and based on this review, to produce a final report with recommendations for the most suitable design choice, to be submitted for assessment at the end of the semester.

  Learning Outcomes

  On completion of this module a learner should be able to:
   Understand the essential professional requirements of the chemical industry
   Understand the idea of sustainable processing in the chemical industry.
   Understand the role of chemistry in modifying chemical properties.
   Explain key factors in chemical product design and development.
   Describe key physical properties of materials.
   Demonstrate knowledge of unit conversion and dimensional analysis techniques relevant to chemistry/chemical engineering calculations.
   Discuss the principles of green chemistry.
   Understand the principles of material and energy balances
   Apply the principles of materials and energy balances in solving problems related to chemical processes.
   Understand relevant elements associated with chemical engineering, such as renewable energy generation and bioenergy system.
   Produce simple process flow diagrams based on written process descriptions.
   Describe the ethical principles related to the chemical industry and the consequences of unethical practices.
   Demonstrate an understanding of the importance of health, safety and environmental management in the chemical process industry.

  Skills

  Skills associated with module:
   STEM – Core skills in underlying physics, chemistry and maths and biology are applied to solving problems including dimensional analysis, mass and energy balances, efficiency calculation and economic evaluation.
   Independent and team working - Group and individual assessments.
   Analytical – Evaluation of data and its use in design.
   Communication – discussion of important factors in the chemical industry and the presentation of data including written reports.
   Learning and management - Improving time management.

  Coursework

  100%

  Examination

  0%

  Practical

  0%

  Credits

  20

  Module Code

  CHE1101

  Teaching Period

  Autumn

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

• Year 2

  Core Modules

  Quantum Theory, Spectroscopy and Bonding (20 credits)

  ×

  Quantum Theory, Spectroscopy and Bonding

  Overview

  Staff:
  Prof. S. Bell (Room LG/432A)
  s.bell@qub.ac.uk
  Rotational Spectra (4 Lectures/workshops)
  Introduction to Computational Chemistry
  (5 Lectures/workshops)
  Prof. A Mills (Room 01.401)
  andrew.mills@qub.ac.uk
  Photochemical Kinetics (6 Lectures/1 tutorial)
  Dr Ian Lane (module co-ordinator; Room 0G.123)
  i.lane@qub.ac.uk
  Quantum Theory And Atomic Structure
  (12 Lectures/Lectures/Workshops);
  Quantum Mechanics And Chemical Bonding
  (6 Lectures/workshops),
  
  Content:
  
  1. QUANTUM THEORY AND ATOMIC STRUCTURE (12 Lectures/workshops) Lecturer: Dr Lane
  Basic quantum theory: Planck and quantization: Einstein and the explanation of the photoelectric effect
  Old quantum physics: the Zeeman effect and Stern-Gerlach experiments: the discovery of electron spin: Aufbau Principle: the failure to describe the helium atom and Anomalous Zeeman effect
  Quantum mechanics: Solving the Schrödinger equation for the hydrogen atom and understanding the radial and angular wavefunctions
  The coupling of spin and orbital angular momenta, fine structure and the complete explanation of the Stern-Gerlach and Zeeman experiments.
  Atomic spectroscopy and selection rules for electric dipole transitions.
  The problem of electron correlation and solving the energy levels of helium (perturbation theory): symmetric and antisymmetric wavefunctions. The Pauli Principle and its application in quantum statistics: experimental proof of Exclusion Principle. Explaining why helium triplet states must be antisymmetric orbital wavefunctions.
  
  2. QUANTUM MECHANICS AND CHEMICAL BONDING (6 Lectures/workshops)
  Lecturer: Dr Lane
  The quantum mechanical explanation of chemical bonding: exchange integrals. Some basic principles of chemical bonding: Linear Combination of Atomic Orbitals, (LCAO) method applied to homonuclear & heteronuclear diatomics and ‘orbital mixing’.
  Drawing molecular orbital energy diagrams for 1st and 2nd row diatomics: application to hydrides.
  Parity and wavefunctions: molecular Term Symbols and the Wigner-Witmer rules for diatomic molecules.
  Basic rules of molecular electronic spectroscopy: Franck Condon principle, zero-point energy and vibrational wavefunctions.
  A brief introduction to bonding in symmetric triatomic molecules: Walsh diagrams and the explanation of molecular geometry.
  
  3. ROTATIONAL SPECTRA (4 Lectures/workshops) Lecturer: Prof. Bell
  Rotational spectroscopy. Quantized rotational energy levels of molecules. Experimental methods.
  Treatment of rigid diatomic molecules: energy levels, selection rules, reduced mass, moments of inertia, isotope effects.
  Determination of bond lengths in diatomic molecules using rotational spectroscopy. Non-rigid rotors. Rotations of polyatomic molecules.
  Analytical applications of molecular rotational resonance spectroscopy.
  Appearance of rotational fine structure in vibrational spectra, PQR and PR profiles.
  
  4. PHOTOCHEMICAL KINETICS (6 Lectures/1 Tutorial) Lecturer: Prof. A Mills
  Photochemical kinetics and techniques
  The Stern-Volmer equation and deviations from it.
  Photochemical techniques: (i) single photon counting, (ii) phase modulation and (iii) flash photolysis.
  
  
  5. INTRODUCTION TO COMPUTATIONAL CHEMISTRY (5 Lectures/workshops) Lecturer: Prof. Bell
  Introduction to computational methods and software packages.
  Inputting molecular structures. Energy minimization using force field methods.
  Quantum mechanical methods for energy determination. Basics of density functional theory. Energy minimization using Hartree-Fock and DFT methods. Local minima and local maxima. Structure prediction using DFT, comparison with X-ray values.
  Visualizing molecular orbitals and quantitative prediction of molecular energy levels.
  Prediction of spectroscopic properties of molecules using QM treatments. Calculation of electronic spectra of conjugated hydrocarbons and dyes.
  Prediction of vibrational spectra, visualization of normal modes of vibration and calculation of intensities.

  Learning Outcomes

  Learning Outcomes
  By the end of this module students should:
  • be able to explain the basic concepts and terminology of quantum mechanics, as applied to systems of chemical interest and have a general awareness of experimental evidence for quantization;
  • have an awareness of the need for approximate methods in quantum mechanics e.g. the variational principle, self-consistent field theory, perturbation theory;
  • understand chemical bonding in simple quantum mechanical terms, applied to diatomic and triatomic molecules;
  • describe the basic features of rotational spectra of diatomic molecules and vibration-rotation spectra of di- and simple poly-atomic molecules;
  • be able to use computational chemistry methods to model the structures of molecular compounds, calculate their energy levels and predict their spectroscopic properties.
  • appreciate the basics of photochemistry and the use of spectroscopic techniques to unravel the kinetics of reactions.
  • be able to discuss the symmetry properties of simple molecules (e.g. tri- and tetra- atomic);
  • understand the role of the Pauli principle in the nature of atomic and molecular wavefunctions, the derivation of Slater determinants and the basis for the Hartree – Fock method.

  Skills

  At the skills level, the module focuses on abilities relating to numerical problem solving in which practice is given in areas of spectroscopy and simple quantum mechanics.
  
  In the compulsory practical element, skills relating to the conduct of laboratory work in spectroscopy are practised.

  Coursework

  35%

  Examination

  50%

  Practical

  15%

  Credits

  20

  Module Code

  CHM2005

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Industrial and Green Chemistry (20 credits)

  ×

  Industrial and Green Chemistry

  Overview

  STAFF
  
  NAME CONTRIBUTION
  Dr. A.C. Marr
  a.marr@qub.ac.uk Introduction to the Chemical Industry 8 Lectures, seminars. Process Design Project Facilitator- Six 2-hour workshops and final 3-hour presentation workshop.
  Dr. P.C. Marr
  p.marr@qub.ac.uk Module Co-ordinator; Introduction to Polymers I -10 Lectures, seminars; Introduction to Polymers II – 4 Lectures, Seminars. Process Design Project Facilitator- Six 2-hour workshops and final 3-hour presentation workshop.
  Dr. G. N. Sheldrake
  g.sheldrake@qub.ac.uk Introduction to Green Chemistry - 8 Lectures; Process Design Project Facilitator - Six 2-hour workshops and final 3-hour presentation workshop.
  
  Introduction to the Chemical Industry:
   The Chemical Industry is based on the efficient transformation of simple building blocks into increasingly complex and higher value-added intermediates and products. This short introduction to the subject will demonstrate how important industrial chemicals can be synthesised using catalysed reactions, starting from the feed stocks of the current chemical industry: fossil fuels.
   From fossil fuels to chemicals.
   Comparison of homogeneous, heterogeneous and bio-catalysis.
   Heterogeneous catalysis and the synthesis of building blocks: CO, H2, NH3, olefins.
   Large scale homogeneous processes.
   Separations in homogeneous catalysis.
   Introduction to industrial biocatalysis for chemical synthesis.
  
  Introduction to Green Chemistry:
   This course will introduce the concepts of “green” chemistry and the development of a sustainable future for chemical manufacture. Topics covered will include techniques for greener synthesis and the application of these techniques to real industrial problems. Topics covered will include:
   The case for sustainability in chemical manufacture; the twelve principles of “green chemistry”; methods for evaluating and comparing the “greenness” of chemical processes
   Greener reaction media: supercritical fluids, ionic liquids, sustainable organic solvents, solventless processes.
   The green chemist’s toolbox: an introduction to enzyme-catalysed transformations; heterogeneous acids and bases; greener reductions and oxidations;
   Greener process design.
   Case studies.
  
  Introduction to Polymers l:
   This course will introduce the topic of applied materials. The course will include an introduction to polymers, polymer synthesis and applications of polymer from bulk to medical. The course will introduce green approaches to polymer synthesis and polymer recycling.
   Introduction to polymers.
   Overview of structure property relationships.
   Biopolymers and polymers from renewable feedstocks
   Polymers for medicine (structural, pharmaceutical)
   Polymer recycling
  
  Introduction to Polymers II:
   Polymer characterisation, analysis, and industrial applications.
   Industrially important bulk polymers.
   Will include case studies of industrially important polymer manufacture. Discussion on scale up.
  
  Coursework assignments.
  Process Design Project:
   This exercise will provide an opportunity to work in teams using principles of industrial and green chemistry to design a chemical manufacturing process.
  Introduction to the Chemical Industry:
   The Chemical Industry is based on the efficient transformation of simple building blocks into increasingly complex and higher value-added intermediates and products. This short introduction to the subject will demonstrate how important industrial chemicals can be synthesised using catalysed reactions, starting from the feed stocks of the current chemical industry: fossil fuels.
   From fossil fuels to chemicals.
   Comparison of homogeneous, heterogeneous and bio-catalysis.
   Heterogeneous catalysis and the synthesis of building blocks: CO, H2, NH3, olefins.
   Large scale homogeneous processes.
   Separations in homogeneous catalysis.
   Introduction to industrial biocatalysis for chemical synthesis.
  
  Introduction to Green Chemistry:
   This course will introduce the concepts of “green” chemistry and the development of a sustainable future for chemical manufacture. Topics covered will include techniques for greener synthesis and the application of these techniques to real industrial problems. Topics covered will include:
   The case for sustainability in chemical manufacture; the twelve principles of “green chemistry”; methods for evaluating and comparing the “greenness” of chemical processes
   Greener reaction media: supercritical fluids, ionic liquids, sustainable organic solvents, solventless processes.
   The green chemist’s toolbox: an introduction to enzyme-catalysed transformations; heterogeneous acids and bases; greener reductions and oxidations;
   Greener process design.
   Case studies.
  
  Introduction to Polymers l:
   This course will introduce the topic of applied materials. The course will include an introduction to polymers, polymer synthesis and applications of polymer from bulk to medical. The course will introduce green approaches to polymer synthesis and polymer recycling.
   Introduction to polymers.
   Overview of structure property relationships.
   Biopolymers and polymers from renewable feedstocks
   Polymers for medicine (structural, pharmaceutical)
   Polymer recycling
  
  Introduction to Polymers II:
   Polymer characterisation, analysis, and industrial applications.
   Industrially important bulk polymers.
   Will include case studies of industrially important polymer manufacture. Discussion on scale up.
  
  Coursework assignments.
  Process Design Project:
   This exercise will provide an opportunity to work in teams using principles of industrial and green chemistry to design a chemical manufacturing process.
   The students will be allocated a project in which they will be asked to solve a problem. “The company” will ask them to take an existing process and improve on it using their Green Chem. knowledge. They will work in groups to produce a report outlining their findings and also present their recommendations by means of a conference style scientific poster presentation. An individual written report of the development of the process will also be produced.
   The style is intended to mirror the type of problem a team may be asked to solve in the workplace.
  
  Workshop sessions:
   Talk from careers service (PD)
  Project group allocation (kick off session) (GNS) (ACM) (PCM)
   Life cycle analysis (GNS).
   Literature and the library (IB).
   Plagiarism (CL DC).
   Report writing and scientific communication skills (PCM).
   Biocatalysis (SM, ALMAC - if available to present a guest lecture)
  
  The sessions are split: The presentation is the first hour, the second hour is timetabled to provide the students a space and time for groupwork and give students the opportunity to embed the content of the workshop into their final report and presentation. Staff will be available to provide feedback and give guidance on the project.
  
   These exercises (PCM ACM GNS) contribute:
   10% Group Report 1(intro and LCA).
   25% Group report 2 (Written Design Project report).
   10% individual Design Project report.
   15% Group Poster Presentation.
  
  Laboratory session (GNS + PCM):
   laboratory on green chemistry/biocatalysis
  This exercise contributes: 20%
  
   Class test 20% (PCM)

  Learning Outcomes

  On completion of this module a learner should be able to:
   Have learned about where industrial chemicals come from
   Have learned about new classes of chemicals and chemical structure and how physical, chemical and mechanical properties of these relate to their applications
   Have a working knowledge of how organic functionality can be built up from simple feedstocks.
   Have an appreciation of the sorts of considerations important to the application of chemistry to industrial problems
   Have earned about industrially important polymers and polymer synthesis, including greener methods and recycling
   Have an appreciation of key applications of polymers learned the principles and synthetic techniques underlying green chemistry
   Have an appreciation of how these techniques are applied to industrial-scale syntheses
   Have an appreciation of how these principles are used in the design of more sustainable and selective industrial chemical manufacturing processes.

  Skills

  Learners are expected to demonstrate the following on completion of the module:
   Subject specific skills, and transferable/employability skills.
   Students will have developed skills in:
   Report writing (written communication in a scientific style)
   problem solving through teamwork
   The application of technical principles to complex real-world design problems
   communication and presentation of scientific results
   numeracy
   IT
   Self management
   Interview skills.

  Coursework

  80%

  Examination

  0%

  Practical

  20%

  Credits

  20

  Module Code

  CHM2006

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Organic Chemistry 2 (20 credits)

  ×

  Organic Chemistry 2

  Overview

  Staff: Contribution:
  Dr. K. Tchabanenko Module Co-ordinator, 6 lectures, 1 seminar on Reagents for C-C Bond Formation, Lab supervisor, Workshop facilitator, Class Test examiner.
  Dr. P. Knipe 6 lectures, 1 seminar on Alicyclic Chemistry, 6 Lectures on Stereochemistry, Lab supervisor, Workshop facilitator, Class Test examiner.
  Dr. K. Tchabanenko 6 lectures, 1 seminar on Reactive Intermediates, Lab supervisor, Workshop facilitator, Class Test examiner.
  Dr. G. Sheldrake 6 lectures, 1 seminar on Heterocyclic Chemistry, Lab supervisor, Workshop facilitator.
  Dr. J. Vyle 6 lectures,1 seminar on Primary metabolites.
  
  
  
  Summary of Lecture Content:
  
  1. Reagents for C-C Bond Formation
  Lecturer: Dr. K. Tchabanenko E-mail address: k.tchabanenko@qub.ac.uk
  6 Lectures
  
  Detailed synopsis:
  
  Carbon-electrophiles and carbon-nucleophiles. Relative acidities of CH bonds and bases. Organo-magnesium, lithium, zinc and copper reagents as C-nucleophiles: formation, structure and reactivity. Malonates, enolates, enamines and reactions thereof. Decarboxylation of -ketoacids.
  Wittig reaction. Chemoselectivity and protecting groups. Role of Lewis acids in organic chemistry.
  
  
  
  2. Alicyclic Chemistry
  Lecturer: Dr P Knipe E-mail address: p.knipe@qub.ac.uk
  6 Lectures, 1 seminar
  
  Detailed synopsis:
  
  This course describes the structures of carbon-based ring systems. Ring strain will be used to rationalize the conformational preferences of these molecules. The thermodynamics and kinetics of ring formation as a function of ring size will be discussed. Baldwin’s Rules governing kinetically-controlled ring-closing reactions will be introduced. Where relevant, frontier molecular orbitals (FMOs) will be used as a tool to explain conformation and reactivity.
  
  Key strategies for the synthesis of cyclic compounds:
  (i) Cyclization reactions – to include intramolecular alkylation (SN2-like) of enolates; Dieckmann condensation; Robinson ring annulation; ring-closing metathesis.
  (ii) Cycloadditions reactions – to include carbene insertion e.g. Simmons-Smith (cyclopropanes); [2+2]-photocycloaddition (cyclobutenes); Diels-Alder [4+2] cycloaddition (cyclohexenes).
  (iii) Ring expansion and contraction reactions – to include Favorskii, Wolff and Tiffeneau-Demjanov rearrangements.
  
  
  
  
  
  3. Reactive Intermediates
  Lecturer: Dr. K.Tchabanenko E-mail address: k.tchabanenko@qub.ac.uk
  6 Lectures
  
  Detailed synopsis:
  Radicals
  Reintroduction to radicals, homolytic bond strengths and cleavage, radical stabilities, radical precursors, initiators and acceptors, nucleophilic and electrophilic radicals, chain reactions, halogenations, cyclisations, rearrangements, substitutions, aromatic radical chemistry, oxidations, deoxygenations and reductions, hydrogen abstractions.
  Carbenes and Nitrenes
  Structure (singlet vs. triplet), stability, synthesis, N-heterocyclic carbenes, cyclopropanation, aziridination, C-H insertion, benzoin and Stetter reactions, rearrangements, ring expansions, reactions of dichlorocarbene, uses in synthesis.
  
  4. Natural products: The Primary Metabolites
  Lecturer: Dr. J. Vyle E-mail address: j.vyle@qub.ac.uk
  6 Lectures and 1 workshop.
  
  Detailed synopsis:
  • Introduction to primary metabolites (1 lecture)
  Understand biological relevance of each class of compound; know basic structures of monomers and polymers; D- / L- and - / -descriptors.
  • Carbohydrate chemistry (2 lectures)
  Selective hydroxyl-group protection / activation; chemical glycosylation strategies,
  /-anomeric control.
  • Nucleoside chemistry (2 lectures)
  Preparation of nucleosides with modified and unmodified sugars, nucleobases, phosphate esters.
  • Amino acid chemistry (1 lecture)
  Selective protection of side-chain functional groups and -amines.
  
  
  
  
  5. Heterocyclic Chemistry
  Lecturer: Dr. G. Sheldrake E-mail address: g.sheldrake@qub.ac.uk
  6 Lectures, 1 seminar
  
  Detailed synopsis:
  This course introduces the properties, chemistry and synthesis of aromatic heterocyclic compounds. Material will include:
  • six-membered heterocycles: pyridine and derivatives; quinolines and isoquinolines. Structure, aromaticity and preparation. Amine reactions. Electrophilic and nucleophilic substitution. Oxidation and reduction, substituted pyridines and substituent reactivity.
  • five-membered ring heterocycles: pyrrole, thiophene, furan and derivatives. Indole. Structure and reactivity. Electrophilic and nucleophilic substitution.
  • rings containing more than one heteroatom: pyrimidine and purine: natural occurrence and importance in biology. Imidazoles, oxazoles, thiazoles, triazoles, tetrazoles: reactivity and applications in synthesis.
  
  Coursework assignments:
  
  1. NMR Spectroscopy Workshop
  Facilitators: Dr. G. Sheldrake, Dr. K. Tchabanenko, Dr. P. Knipe
  Two 3-hour workshops
  
  Please note that these workshops will take place on the first or second day of term and are compulsory.
  
  These workshops are designed to teach the principles of NMR spectroscopic interpretation which is a fundamental skill in organic chemistry and will be required many times in organic and inorganic practicals and Level 3 / Level 4 projects. The course will provide an introduction to an NMR spectroscopic software package (Bruker TopSpin) which enables the user to determine the parameters of a spectrum and extract data such as chemical shift, integration and coupling constants. Working in small groups (2-3) you will be given NMR spectra of some simple organic compounds along with some basic rules and guidelines and asked to identify the structures from the spectra.
  
  2. Class Test
  Set and marked by: Dr. K. Tchabanenko and Dr. P. Knipe
  1 hour during Week 9
  
  There will be a Class Test in Week 9 of the semester which will test your knowledge and understanding of the first three lecture courses. This is an important and compulsory element of the coursework and contributes 5% towards the overall module mark.
  
  3. Practical Experiments
  Lab Supervisors: Dr. G. Sheldrake, Dr. P. Knipe Dr. K. Tchabanenko
  
  Organic Chemistry is a practical subject and this course of six experiments is designed to teach many of the key skills required for synthetic organic chemistry, such as chromatography, distillation, crystallisation, spectroscopic characterisation, as well as providing practical examples of some of the important reactions encountered in the lecture material. The course will also provide practice in preparing experimental reports in the correct chemistry literature styles.
  
  Full details of the practical programme will be provided in the CHM2003 Laboratory Manual.
  
  4. Tutorials
  Tutors: members of the Organic Teaching Staff
  Five 1-hour tutorials, fortnightly from Week 4 (plus revision tutorial if requested)
  
  The lecture material will be supported by small group (≤ 6) tutorials held in weeks 4, 7, 9, 10 and 12. The tutorials will be structured around questions from a tutorial booklet, circulated at the beginning of term, but these sessions are also an opportunity to discuss aspects of the course material that are causing problems or are difficult to assimilate.
  
  Full details of the tutorial programme will be provided in the CHM2003 Tutorial Booklet.

  Learning Outcomes

  Learning outcomes:
  Upon completion of the module the student will have:
  * An understanding of chemical terminology, nomenclature and conventions, to be achieved through the recognition and application of reagents e.g. electrophiles/ nucleophiles, carbocations, carbanions, radicals, carbenes and nitrenes.
  * Some appreciation of new types of chemical reactions in the context of reagents for carbon carbon bond formation, cyclisation reactions, condensation reactions and ologosaccaride formation.
  * An ability to compare and contrast the distinctive structural and electronic features of the main classes of heterocyclic compounds.
  * A knowledge of the principal synthetic methods for preparing heterocycles and examples of reactions typical of each class.
  * A knowledge of the chemical structure of primary metabolites including sugars, oligosaccharides and nucleotides, the key reactions used for their formation.
  * Direct experience of the practical application of key reagents, reactions and analytical techniques in synthetic organic chemistry e.g. organometallic reagents, C-C bond formation reactions, cyclisations, chromatographic separation and spectroscopic analysis.

  Skills

  Learners are expected to demonstrate the following on completion of the module:
  Subject specific skills will have been acquired by the students. The practical skills will be improved via longer and substantially more complex experiments, and more rigorously assessed reports (compared to the first year module). In addition, students will have acquired skills in experimental reporting in the correct style for peer-reviewed journals.

  Coursework

  10%

  Examination

  60%

  Practical

  30%

  Credits

  20

  Module Code

  CHM2003

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Physical Chemistry 2 (20 credits)

  ×

  Physical Chemistry 2

  Overview

  SECTION 7: STAFF
  
  NAME and CONTRIBUTION:
  
  Prof. A. Mills
  andrew.mills@qub.ac.uk
  Introduction to Practicals (1 Lecture); Basic Reaction Kinetics (8 Lectures, and 1 tutorial.); Thermodynamics (7 Lectures, 1 tutorial and 1 class test); Photochemical Kinetics and Techniques (5 Lectures, and 1 tutorial).
  
  Dr. A. Doherty
  a.p.doherty@qub.ac.uk
  Surfaces and Interfaces (6 Lectures, and 1 tutorials); Dynamic Electrochemistry (3 lectures)
  
  Content:
  Introduction to Practicals:
  * Introduction to the basic material necessary for the performing of the practicals as well as a focus on the context of these practicals with respect to the courses taught in the module.
  Basic Reaction Kinetics:
  * Basic reactor design, energy and mass balance and basic reactor kinetics. Introduction to reaction kinetics; * rate law and reaction order, reaction stoichiometry, molecularity, elementary and non-elementary reactions, limiting reactant, %conversion, order of reaction, single and multiple reactions, parallel and series reactions, multi-step processes, Arrhenius equation, manipulation and use of rate equations; * interpretation of experimental kinetic data; * integrated rate equations, equilibria kinetics.
  Thermodynamics:
  * Review of H, S and G functions, the laws of thermodynamics and Hess’s law. * Kirchhoff’s equation, Trouton’s Rule. Calculation of DH, DS and DG at temperatures other than 298 K. * The reaction Gibbs Energy, Chemical equilibrium and mixing and the Van’t Hoff Reaction Isotherm. * The Van’t Hoff Reaction Isochore, the Classius-Clapeyron equation and vapourisation. * The Clapeyron equation and melting. * Concept of activities and chemical potentials. * Ideal and real mixtures (Raoult’s and Henry’s laws). * Fractional distillation. * Phase equilibria. * Colligative properties. * Derivations of equations for elevation of boiling point, depression of freezing point and osmotic pressure. * Mean activity coefficient. * Activity vs. concentration; activity coefficient and its calculation from the Debye-Hückel equations (limited and extended). * Thermodynamic and concentration equilibrium constants. * Solubility and solubility products. * The 'Thermodynamics' section of the course will only be examined in the open book class test, i.e. no 'Thermodynamics' based question will appear on the exam paper.
  Surfaces and Interfaces:
  * Solid-Solid, Gas-Liquid, Liquid-Liquid, Liquid-Solid and Gas-Solid * Review of important applications * Surface thermodynamics * Surface energy, surface tension, interfacial tension, surface phenomena and surface characteristics * Absorption, adsorption and reactions on surfaces * Physisorption, * Chemisorption, * Empirical and derived adsorption isotherms; * Linear, * Freundlich * Langmuir * BET * Adsorption thermodynamics * Adsorption kinetics and mechanisms * Adsorption’s role in heterogeneous catalysis * Adsorption and surface chemistry in chromatography * Thermodynamics of mass distribution between phases.
  Dynamic electrochemistry:
  * Revision of the Nernst equation, electrodes, electrochemical cells, cell thermodynamics. * Galvanic cells vs. electrolytic cells. * Electrochemical Kinetics * Tafel equation * Butler-Volmer equation * Transfer coefficient / symmetry factor * Over-potential, kinetic and mass transfer * Exchange current density * Charge transfer resistance * Heterogeneous electron transfer rate constant * Corrosion mechanisms and corrosion rates measurement * Electrical capacitance, structure of the electrode/electrolyte interface, electrochemical double layer capacitance, energy stored in a capacitator.
  Photochemical Kinetics and Techniques:
  * The course will examine the Stern-Volmer equation and deviations from it. The techniques to be studied will be: (i) single photon counting, (ii) phase modulation and (iii) flash photolysis.

  Learning Outcomes

  On successful completion of this module a learner should be able to:
  apply basic principles of thermodynamics and kinetics, physical chemical separation and their applications to selected chemical systems and dynamic electrochemistry. In particular students will be familiar with the basic terminology used in thermodynamics and kinetic and physical chemical separation and be confident to apply these principles to physical processes and chemical transformations.

  Skills

  Learners are expected to demonstrate the following on completion of the module:
  Students will develop practical skills to collect and analyse experimental data illustrating thermodynamic and kinetic principles and have general understanding of chromatographic techniques including HPLC, GC, ion chromatography, size-exclusion chromatography and affinity chromatography, electrophoresis, centrifugation and phase separation and the basic principles and methods used in dynamic electrochemistry.

  Coursework

  20%

  Examination

  60%

  Practical

  20%

  Credits

  20

  Module Code

  CHM2001

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Structural Chemistry (20 credits)

  ×

  Structural Chemistry

  Overview

  Staff:
  Dr. Nockemann Contribution: 7 lectures, 2 seminars and 2 workshops in crystal chemistry, X-ray diffraction and crystallography
  
  Dr. Lagunas Contribution: 7 lectures, 2 seminars and 2 workshops in symmetry, vibrational spectroscopy and mass spectrometry.
  
  Dr. James Contribution: 7 lectures, 2 seminars and 2 workshops in NMR spectroscopy: Basic concepts and application to inorganic chemistry
  
  Dr. Stevenson Contribution: 7 lectures, 2 seminars and 2 workshops in NMR spectroscopy: Application to organic chemistry
  
  Summary of Lecture Content if applicable:
  
  1. SYMMETRY, VIBRATIONAL SPECTROSCOPY AND MASS SPECTROMETRY
  Lecturer: Dr. Cristina Lagunas E-mail address: c.lagunas@qub.ac.uk
  7 Lectures, 2 seminars and 2 workshops.
  
  Detailed synopsis:
  
  Basic concepts of symmetry
  Molecular shape. Symmetry operations and elements. Stereochemistry.
  Introduction to spectroscopic techniques
  
  Vibrational spectroscopy
  Basic concepts. Interpretation of spectra. Characteristic organic groups frequencies. Characteristic frequencies of common ligands in metal complexes.
  
  Mass Spectrometry
  Introduction to mass spectrometry. Instrumentation and ionisation techniques. Base peaks, fragmentations, molecular ion and molecular formula determination.
  
  Recommended text books:
  Shriver & Atkins, Inorganic Chemistry, 4th Ed., Chapters 6 and 7, Oxford University Press.
  Duckett and Gilbert, Foundations of Spectroscopy, Oxford Chemistry Primer, O.U.P., 2000.
  Brisdon, Inorganic Spectroscopic Methods, Oxford Chemistry Primer 62, O.U.P., 1998.
  
  2. NMR SPECTROSCOPY: BASIC CONCEPTS AND APPLICATION TO INORGANIC CHEMISTRY
  Lecturer: Dr. S. James E-mail address: s.james@qub.ac.uk
  7 Lectures, 2 seminars and 2 workshops.
  
  Detailed synopsis:
  
  Revision of Magnetism
  Spin, the Electromagnetic Spectrum and Boltzmann Distribution.
  Chemical Shift and factors that affect it; Shielding Constant.
  Continuous Wave and Fourier Transform NMR Spectroscopy.
  Relaxation. Coupling. Satellites.
  Examples of NMR Spectroscopy applied to Inorganic Chemistry: 19F, 31P, 195Pt., etc.
  
  Recommended text books:
  Shriver & Atkins, Inorganic Chemistry, 4th Ed., Chapter 6, Oxford University Press.
  Brisdon, Inorganic Spectroscopic Methods, Oxford Chemistry Primer 62, O.U.P., 1998.
  Iggo, NMR Spectroscopy in Inorganic Chemistry, Oxford Chemistry Primer 83, O.U.P., 1999.
  Macomber, A Complete Introduction to Modern NMR Spectroscopy, Wiley-Interscience, 1998.
  
  3. NMR SPECTROSCOPY: APPLICATION TO ORGANIC CHEMISTRY
  Lecturer: Dr. P. Stevenson E-mail address: p.stevenson@qub.ac.uk
  7 Lectures, 2 seminars and 2 workshops.
  
  Detailed synopsis:
  
  1H NMR Spectroscopy.
  Variation of proton chemical shift with molecular environment. Effect of electronegativity and magnetic anisotropy on chemical shift. 1H chemical shifts of common functional groups and integration. Scalar coupling, and its effect on proton NMR spectra. Magnetic equivalence and the n+1 rule. Use of Pascal’s Triangle to predict intensities of multiplets. Angular dependence of coupling constants and the Karplus equation. Analysis of simple multiplets and of multiplets containing more than one coupling constant. Brief introduction to second order systems AB and ABX. Use of coupling constants to determine connectivity patterns and hence molecular structure. Decoupling.
  
  13C NMR Spectroscopy.
  13C chemical shifts of common functional groups. Prediction of 13C chemical shifts using empirical formulae. Relative intensity of 13C signals. DEPT and APT will be introduced for assigning methyl, methylene, methine and quaternary carbons.
  
  Recommended text books:
  Shriver & Atkins, Inorganic Chemistry, 4th Ed., Chapter 6, Oxford University Press.
  Williams and Fleming, Spectroscopic Methods in Organic Chemistry, McGraw Hill.
  
  4. CRYSTAL CHEMISTRY, X-RAY DIFFRACTION AND CRYSTALLOGRAPHY
  Lecturer: Dr. P. Nockemann E-mail address: p.nockemann@qub.ac.uk
  7 Lectures, 2 seminars and 2 workshops.
  
  Detailed synopsis:
  
  Crystal Chemistry
  Classification of solids. Structures of molecular, ionic, covalent and metallic crystals. Lattices, lattice points, unit cells and cell dimensions. Crystal systems and Bravais lattices. Crystal symmetry and symmetry elements. Point groups and space groups. Miller indices.
  Diffraction of X-Rays by Crystals
  Production and diffraction of X-rays. The Bragg equation. Scattering of X rays by atoms and by unit cells. Variation in diffraction intensity. Electron density. The phase problem. Structural factors. Solution and refinement of crystal structures. Experimental methods.
  
  Powder Diffraction (XRD)
  Microcrystalline aggregates. The Debye-Scherrer Method. Uses of XRD – advantages and limitations. Ab initio structure determination from powder data – the Rietveld method.
  Neutron, Synchrotron and Electron Diffraction
  Uses and limitations.
  Taught by external lecturer Tristan Youngs from the ISIS Neutron Source in Oxfordshire.

  Learning Outcomes

  By the end of this course students should be able to:
  i) Know the principles of molecular symmetry and be able to classify molecules according to their symmetry. Know the structures of simple solids.
  ii) Know the principles of mass spectrometry, IR and NMR spectroscopy, and X-ray diffraction, and understand what information each technique provides.
  iii) Be able to derive the structures of organic and inorganic compounds by a combination of analytical and spectroscopic techniques.

  Skills

  Subject specific problem-solving skills in exams and seminars (includes team working).
  Working with numbers, including data handling and calculation.

  Coursework

  100%

  Examination

  0%

  Practical

  0%

  Credits

  20

  Module Code

  CHM2002

  Teaching Period

  Autumn

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Inorganic Chemistry 2 (20 credits)

  ×

  Inorganic Chemistry 2

  Overview

  NAME CONTRIBUTION
  Prof. J. Holbrey
  j.holbrey@qub.ac.uk Main Group Chemistry (10 Lectures, 2 Seminars, lab co-ordination)
  Prof. S.L. James
  s.james@qub.ac.uk Coordination Chemistry (II) (10 Lectures and 2 Seminars);
  Dr. M. Muldoon
  m.muldoon@qub.ac.uk Inorganic Reaction Mechanisms (10 lectures, 2 seminars).
  
  COORDINATION CHEMISTRY:
   The aim of this course is to extend your knowledge and understanding of transition metal chemistry. We will consolidate and extend on the material from your Coordination Chemistry lectures in year 1, beginning with fundamental properties of, and trends in, the d-block, brief revision of basic aspects of coordination complexes, including oxidation states, geometries, isomerism, etc., and how to write their chemical formulae and name them. We then revise and extend Crystal Field Theory, cover Ligand Field Theory and HSAB theory, all of which help to explain the observed characteristics of these complexes (e.g. colours, magnetism, geometries, stabilities etc). As the course progresses you should make sure that you are clear on which theories explain which observations, what the limitations of each theory are, and be able to apply them to solving problems. We finish with the basics of organometallic compounds of the transition metals.
   Introduction: General properties of, and trends within, the transition elements: sizes, electronegativities, oxidation states, etc. Revision of important basics of coordination chemistry from year 1: ligands (Lewis bases), Lewis acids. How to write formulae and name coordination complexes. Deducing oxidation states and d-electron configurations.
   The coordination sphere: Revision and extension of coordination numbers, geometries, denticity, chelating ligands. The chelate and macrocyclic effects. Types of isomerism: geometrical, optical, ambidentate ligands.
   Hard and soft acids and bases (HSAB theory): Which combinations of ligands and metals form strong bonds and which form weak bonds?
   Crystal Field Theory: Brief revision of the concepts from year 1: shapes of the d-orbitals, deducing crystal field splitting diagrams for octahedral and tetrahedral complexes. Square-planar and trigonal bipyramidal geometries. Crystal field stabilisation energies. Hydration enthalpies of M2+ ions. Factors influencing ∆. The spectrochemical series. High-spin and low-spin complexes. Jahn-Teller effects.
   Seminar: consolidation of topics 1-4 and problem solving.
   Colour d-d transitions, metal-to-ligand charge transfer, UV-visible spectra.
   Magnetism magnetic moments, the spin-only formula.
   Ligand Field Theory pure σ-donor ligands, π-donors, π-acceptors. Molecular orbital diagrams for octahedral complexes, effects of π-bonding. Full explanation of the spectrochemical series.
   Metal-metal bonding: description of bonding in dimetal compounds
   Introduction to transition metal organometallic compounds: Complexes containing simple organic ligands such as hydride, alkyl groups, and CO.
   Seminar: consolidation of topics 6-10 and problem solving.
  
  INORGANIC REACTION MECHANISMS:
   This course describes some pathways by which molecular inorganic compounds react in solution. Firstly we will discuss why inorganic molecules react and what determines their stability and reactivity and then outline some common reaction mechanisms and factors that influence the path of reactivity.
   Introduction: The study of reaction mechanisms is useful in industrial, bioinorganic and synthetic chemistry; methods of study include use of in situ spectroscopy, Beer-Lambert Law.
   What Determines Reactivity? Reaction profile, transition state, activation barrier, stability.
   Stability: Formation constant, sterics and electronics, theories of bonding, MO theory, crystal field theory, Irving - Williams series, CFSE, chelate and macrocyclic effect.
   Reaction Kinetics and Rate: Reaction profiles and rate, EACT, labile / inert complexes, theory of microscopic reversibility, elementary reactions, Arrhenius equation, revision of rate laws, first, second and pseudo-first order.
   Reaction Types: Introduction to addition, dissociation, substitution; changes in geometry and stereochemistry, allogons, Berry pseudorotation, insertion / elimination, oxidation / reduction, oxidative addition / reductive elimination.
   Insertion and Elimination: Insertion, 1,1-migratory insertion, 1,2-migratory insertion; insertion of CO: isotope labelling, factors effecting rate, Lewis Acid promotion; insertion of alkenes: stereochemistry, coplanar transition state, polymerisation; elimination: β elimination, α,γ,δ-elimination, cyclometallation.
   Oxidation/Reduction: Inner sphere mechanism: bridging ligands; outer sphere mechanism: reorganisation and rearrangement energy, Marcus theory, slow electron transfer.
   Oxidative Addition/Reductive Elimination: Oxidative addition: concerted addition, sigma complex, SN2, radical and ionic mechanisms; Reductive elimination; homogeneous catalysis
   Substitution: Langford-Gray nomenclature, mechanisms A, Ia, Id, D, entering group; leaving group, nucleophilicity, spectator ligand, 2 and 3 coordinate complexes; tetrahedral complexes, nitrosyl complexes, square planar complexes: solvent substitution, stereochemistry, trans effect and influence; five coordinate complexes; octahedral complexes: Co(III) complexes, solvolysis, CFAE, entering, leaving and spectator group effects, base catalysed substitution, shift mechanism.
  
  MAIN GROUP CHEMISTRY:
   This course discusses general trends in main group chemistry, and then highlights these through a discussion of the significant chemistry of each of the groups in the p-block, and organometallic chemistry of the s- and p-blocks. At the end of the course, the student will be familiar with each of the elements, and be able to predict the reactivity of and synthetic procedures to common main group compounds.
   Introductory Remarks: Brief revision of basic concepts including Lewis structures, valence electron calculations, oxidation states and prediction of molecular shapes, understanding of general trends in the periodic table (effective nuclear charge, radii, ionisation energy, electronegativity).
   Exploration of general trends in the p-block: Transition metal and lanthanide contraction, inert pair effect, second row anomaly, diagonal relationships and colour, oxidation states, trends in Lewis acidity.
   Organometallic Chemistry of the s- and p-block elements: Synthesis, bonding, reactivity and physical properties of typical lithium, sodium and potassium hydrocarbyls, Grignard reagents, organometallic chemistry of groups 12 to 14 (zinc, cadmium, mercury, aluminium, thallium, tin and lead) including synthesis structure and reactivity.
   Descriptive Chemistry of Group 13: Occurrence and recovery, descriptive chemistry of the elements, halides, hydrides and boranes, oxides and the boron nitrides.
   Descriptive Chemistry of Group 14: Descriptive chemistry of the elements, halides, hydrides, oxides and sulfides. Applications of silicones.
   Descriptive Chemistry of Group 15: Descriptive chemistry of the elements, hydrides, oxides, oxyacids and phosphazenes.
   Descriptive Chemistry of Group 16: Descriptive chemistry of the elements, hydrides, oxides, oxyacids, halides and sulfur-nitrogen compounds.
   Descriptive Chemistry of Group 17: Descriptive chemistry of the elements, hydrides, oxides, oxyacids, interhalogens, polyiodides and charge transfer complexes.
   Descriptive Chemistry of Group 18: Descriptive chemistry of the elements, fluorides and oxides.
   Seminar: Consolidation of topics and worked example problem solving.

  Learning Outcomes

  The student should gain a deeper understanding of the various theories (e.g. Crystal Field, Ligand Field, HSAB etc) which help to explain the bonding and behaviour of transition metal compounds. The student should be able to apply these theories to problem solving (e.g. predicting geometries, magnetic properties, relative stabilities, isomerism, outcomes of reactions etc). The student should learn about the relationship between structure and reactivity and the main mechanisms by which dissolved inorganic molecules react. This will enable he/she to suggest likely reaction mechanisms for some simple inorganic reactions. The student will learn to evaluate and contrast the reactivity of similar complexes and predict likely products of reaction. The student will gain a broad overview of the fundamental properties of main group compounds and their reactivity patterns. The student should be able to understand and rationalise the properties and reaction chemistry of various main group compounds on the basis of a few straightforward principles.

  Skills

  Skills are mainly subject-specific involving increased understanding and knowledge of the elements and their compounds. The students also have the opportunity to develop verbal presentation and reasoning skills through tutorials, and observational and scientific reporting skills through practical work.

  Coursework

  5%

  Examination

  70%

  Practical

  25%

  Credits

  20

  Module Code

  CHM2004

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

• Year 3

  Core Modules

  Organic Chemistry 3: Structure and Reactivity (20 credits)

  ×

  Organic Chemistry 3: Structure and Reactivity

  Overview

  Staff
  NAME CONTRIBUTION
  Dr P. C. Knipe
  p.knipe@qub.ac.uk Stereochemistry and Stereocontrol 8 lectures/seminars
  Dr. S. Cochrane
  s.cochrane@qub.ac.uk Peptide And Protein Synthesis - 6 Lectures/Seminars.
  Dr. P. Dingwall
  p.dingwall@qub.ac.uk Physical Organic Chemistry - 6 Lectures/Seminars
  Dr. M .McLaughlin
  mark.mclaughlin@qub.ac.uk Applications Of Organometallic Reagents In Organic Synthesis - 8 Lectures/Seminars
  Dr. G Sheldrake
  g.sheldrake@qub.ac.uk Synthesis of Biocatalysis - 5 Lectures/1 Workshop
  
  Physical Organic Chemistry (6 Lectures/Seminars):
   This section of the module studies some of the physicochemical principles which provide the foundations of organic chemistry. It introduces the subject in terms of the concepts and the terms which are commonly encountered. In particular, it examines the basis of linear free energy relationships as applied to the effects arising from substituents and by solvents. Some examples of these will be considered. One of the situations under which linear free energy relationships break down will be studied, as well as its consequences. As an example of this, we will study the participation of neighbouring groups in reactions.
   Learning outcomes: by the end of the module the students should -
   understand and be able to apply the fundamental concepts and terminology;
  be able to identify functional groups and substituents within a chosen molecule;
   have a grasp of linear free energy relationships;
   have an understanding of the different substituent effects in terms of substituent parameters;
   have an understanding of the different medium effects in terms of solvent parameters;
   have an understanding of situations where linear free energy relationships break down, e.g. neighbouring group participation.
  
  Stereochemistry and Stereocontrol (8 Lectures/Seminars):
  This course will provide an in-depth and detailed discussion of stereochemistry in organic molecules, including:
   Definitions and concepts – types of isomer; stereochemical relationships between stereocentres and between molecules; types of chirality; types of topicity.
   Resolution and spectroscopy – methods for separating and measuring stereoisomeric mixtures; e.e., e.r., d.e. and d.r.; NMR of molecules containing stereogenic centres.
   Cyclic stereocontrol – nucleophilic addition to cyclohexanones; bicyclic systems and exo/endo approach; opening epoxides (the Furst-Plattner rule)
   Acyclic stereocontrol – addition to carbonyl with adjacent stereocentres (Felkin-Anh control); Felkin chelate and polar models; stereoselective in the Aldol reaction (Ireland model for enolization, Zimmerman-Traxler cyclic transition state).
   The fundamentals of pericyclic chemistry – stereocontrol in cycloadditions and sigmatropic rearrangements.
  
  Applications Of Organometallic Reagents In Organic Synthesis (8 Lectures/Seminars):
   Basic transformations involving transition metal based organometallic reagents;
   Formation of C-C bonds in cross-coupling reactions;
   Heck, Suzuki and Stille reactions;
   Application of cross-coupling reactions in organic synthesis;
   the Grubbs, the Hoveyda and related Ru-alkylidene RCM catalysts;
   Furstner's ring-closing diyne metathesis reaction;
  
  
  Peptide And Protein Synthesis 6 Lectures/Seminars:
   In this lecture series we will learn how synthetic chemists synthesize peptides and proteins. Topics will include the structure of amino acids and peptides, common protecting groups used in peptide synthesis, the concept of solid-phase peptide synthesis, total protein synthesis using native-chemical ligation and KAHA ligation, and biorthogonal chemistry applied to post-translational protein modifications.
  
  Biocatalysis (6 lectures of which 3 assessed)
  
  Introduction to Biocatalysis for Organic synthesis
   What does an enzyme do, and why use one?
   Assessing an enzyme: Michaelis Menten kinetics and related measurements.
   Mode of application. Isolated enzyme versus whole cell biocatalysis.
  Classes of enzyme, by reaction catalysed.
   Cofactor and cofactor recycling.
   Immobilization.
  
  
  Industrial Application of Enzymes for Organic Synthesis (delivered by Stefan Mix, Almac group)
  
   Where do industrial biocatalysts come from?
   Enzyme discovery and genome mining.
   Enzyme engineering.
   Recombinant expression systems.
   Genes to GMP: work flow from screening to bulk: examples.
   Bioprocess design.

  Learning Outcomes

   On completion of this module students will be able to think about organic chemistry in a clear and logical manner which will build the foundations for them becoming ‘problem solvers.’ In particular they will be confident with the mental manipulation of organic structures, including natural products, and will be able to predict the likely chemistry and reactivity of unseen organic molecules with given reagents and experimental conditions. Student will be able to perform these mental tasks in reverse and possess the ability to predict and identify reaction mechanisms and pathways. The students will be able to apply a wide range of chemical methods to the analysis or planning of multi-step syntheses, and understand the role of protecting groups. Students will appreciate the principal roles of natural products (primary metabolites), understand their structural and chemical properties, and be able to devise methods for their preparation.
   A strong emphasis on mechanism, stereochemistry, synthesis and retrosynthesis will provide the necessary tools to achieve these outcomes.

  Skills

  Subject specific problem-solving skills in exams and seminars.
  Ability to recognise and analyse novel problems and plan strategies for their solution.

  Coursework

  0%

  Examination

  100%

  Practical

  0%

  Credits

  20

  Module Code

  CHM3002

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Advanced Chemistry Options (20 credits)

  ×

  Advanced Chemistry Options

  Overview

  STAFF
  
  NAME CONTRIBUTION
  
  Dr. A. Doherty
  a.p.doherty@qub.ac.uk Module CHM3005D Physical Chemistry Of Separations and chromatography, 13 Lectures. Each half module Seminar Feedback (1-2 hrs).
  Dr J.Holbrey
  j.holbrey@qub.ac.uk Module CHM3005A Aspects Of Industrial Chemistry (Resources In The Energy And Chemical Industries, 6 lectures, 1 workshop.) Each half module Seminar Feedback (1-2 hrs).
  Dr. M. Huang
  m.huang@qub.ac.uk Module CHM3005C Computational Chemistry In Drug Discovery And Design, 9 lectures and 3 workshops -9 hours. Each half module Seminar Feedback (1-2 hrs).
  Dr. P. Kavanagh
  p.kavanagh@qub.ac.uk Module CHM3005B Energy Storage And Information Processing (Electrochemical Energy Storage And Conversion, 15 Lectures); Each half module Seminar Feedback (1-2 hrs).
  Dr J. Thompson
  jillian.thompson@qub.ac.uk Module CHM3005A - Aspects of Industrial Chemistry (Industrial Catalysis,6 lectures);
  Process Development and Scale-Up, 4 lectures) Each half module Seminar Feedback (1-2 hrs).
  
  
  Module 3005A - Aspects Of Industrial Chemistry:
  Industrial Catalysis (6 Lectures):
   Understand the importance of catalysts in industry; describe methods of preparation, characterisation and deactivation of catalysts in industry; apply this theory to discuss and evaluate industrial case studies including steam reforming, Fischer-Tropsch, ethylene epoxidation, zeolite catalysed reactions and automotive catalysis.
  Resources In The Energy And Chemical Industries (6 Lectures):
   This course explores the changes taking place in the energy and chemicals industries as we move from petrochemical to renewable resources, using case studies to illustrate the drivers and technologies available to supply current and future energy and materials demands.
  Process Development And Scale-Up (4 Lectures) :
   Discuss challenges in transferring lab-scale chemistry into pilot and full-scale industrial processes; Discuss principles of process development and scale up including route selection, process optimisation, thermal and mass transfer, health, safety and environmental considerations and hazard evaluation; apply these principles to case studies from the bulk and pharmaceutical industries.
  
  Module CHM3005B - Electrochemical Energy Storage And Conversion (15 Lectures):
   State of the art batteries, hydrogen fuel cells & supercapacitors.
   Beyond Li-ion batteries: next generation batteries.
   Working principles of electrochemical cells.
   Cell Design – electrode materials, electrolytes, membranes.
   Electrochemical techniques for cell performance evaluation.
   Next generation electrochemical energy conversion and storage devices.
  
  Module CHM3005C - Computational Chemistry In Drug Discovery And Design (9 Lectures/3 workshops:
   Introduction to molecular modelling (2 lectures)
   Search of reaction coordinates (2 lectures)
   Conformational analysis approaches (1 lecture)
   Protein structure prediction (1 lecture)
   Protein-ligand docking methods (1 lecture)
   Virtual screening of drug hits (2 lectures)
   Workshops:
  - Drug molecular optimization and frequency calculations
  - Molecular orbital and electron density calculations
  - Organic Reaction pathways
  
  
  Module 3005D - Physical Chemistry Of Separations (13 Lectures):
   Lectures 1-5, 10-13 Separations based on equilibrium:
   Classification of separation technologies
   Distribution thermodynamics (distribution coefficients, distribution constants, distribution ratios).
   Distribution isotherms (nernst and henry distribution law) and thermodynamic ideality.
   Equilibrium solvent extraction.
   Counter-current distribution.
   Log p and quantitative structure- activity relationships (qsar).
   Distribution equilibria with coupled chemical equilibria (ph, metal ion complexation, ion-pair formation).
   Non-equilibrium distribution - chromatography (distribution in in flowing systems).
   Plate and rate theories of chromatography (selectivity vs. Efficiency).
   Analysis and description of chromatograms viz-a-viz distribution and rate theory.
   Lectures 6-9 Separation based on rates:
   (ultra)-centrifugation theory, applications and practice in molecular biology and nanotechnology
   Electrophoresis
   Electroendo-osmosis theory. Capillary electrophoresis
   Applications and practice of electrokinetic separations.

  Learning Outcomes

  Module CHM3005A - Aspects Of Industrial Chemistry:
   By the end of the module students should be aware of the issues involved in obtaining chemical feedstocks and their conversion to chemical products, through the exploration of a number of industrial processes.
  
  Module CHM3005B - Energy Storage And Information Processing:
  Having successfully completed this module, the student will be able to demonstrate knowledge and understanding of:
   Fundamental principles of electrochemical energy storage and conversion.
   Design, assembly and operation of batteries, fuel cells & supercapacitors.
   How to evaluate electrochemical cell performance.
  
  Module CHM3005C - Computational Chemistry In Drug Discovery And Design:
  Having successfully completed this module, the student will be able to demonstrate knowledge and understanding of:
   They will understand the fundamental concepts of computational chemistry. and acquire cutting-edge methods in computer-aided drug discovery and optimization.
   They will also gain modern practical skills of computational modelling so that they:
   Be familiar with open source software for computational modelling of molecules;
   Be able to conduct biomolecular simulations, geometry optimization and reaction calculations.
  
  Module CHM3005D - Physical Chemistry of Separations:
  By the end of this Module the students will be have a firm understanding of;
   Distribution thermodynamic
   Distribution equilibria and coupled chemical equilibria effects
   Distribution under non-equilibrium conditions
   Chromatographic theories
   Sorption mechanisms
   Centrifugation and ultracentrifugation
   Electrophoresis

  Skills

  The following skills are common to all sub-modules:
  
  The following skills are common to all sub-modules:
  
   Subject specific and problem-solving skills, including the demonstration of independent learning ability, experimental data analysis data and critical thinking.

  Coursework

  0%

  Examination

  100%

  Practical

  0%

  Credits

  20

  Module Code

  CHM3005

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Advanced Practical Work in Chemistry (40 credits)

  ×

  Advanced Practical Work in Chemistry

  Overview

  NAME CONTRIBUTION
  Dr Cochrane
  s.cochrane@qub.ac.uk Medical Project Lead
  Dr Dingwall
  p.dingwall@qub.ac.uk Physical Project Lead
  Prof Holbrey
  j.holbrey@qub.ac.uk Inorganic Project Lead
  Dr Kavanagh
  p.kavanagh@qub.ac.uk Physical Project Lead
  Dr Muldoon
  m.j.muldoon@qub.ac.uk Inorganic Project Lead.
  Prof Stevenson
  p.stevenson@qub.ac.uk Organic Project Lead
  
  
  Summary of Lecture Content:
   Each student will carry out 3 labs (further details below). All students will carry out the inorganic and organic labs. Students on the chemistry pathway will carry out the physical lab and those on the medicinal chemistry pathway will carry out a medicinal based lab instead of the physical lab.
   Below are some more details about all the individual labs, and further details will be given by project leads prior to each lab commencing. The planned running order will be organic, inorganic, and then physical and medicinal labs will run in parallel in the second semester.
  
  Organic Chemistry Lab (20% of module mark):
   Overview and learning outcomes:
   On completion of the organic miniproject, students will have developed a broad foundation of laboratory-based skills in synthetic organic chemistry. This lab will involve following a three step literature preparation, of an alkene, under inert conditions, and practise in the use of crystallisation as a purification technique. There will also get practise in collecting and organising analytical data and in the interpretation of both 1D and 2D NMR spectra.
   Skills associated with lab:
   Working with anhydrous solvents and air sensitive reagents.
   Syringe techniques.
   Laboratory record keeping
   Time management
   Use of tlc to monitor reactions and to establish purity of final products.
   Practise at using basic skills first taught in first and second year, particularly liquid-liquid extraction and crystallisation. This is a literature preparation, which is brief and concise, and assumes that the end user is proficient with basic chemical techniques.
   Lab Requirements: Preparation and submission of at least two of the three samples along with a laboratory notebook.
   Assessment: Product samples / NMR Spectra / lab report. Further details / rubric will be given on Canvas.
  
  
  Inorganic Chemistry Lab (40% of module mark):
   Overview and learning outcomes:
   This lab project will be student led. Students will be given a list of available chemicals and asked to plan a study for a catalytic oxidation reaction using homogeneous catalysts. Students will be given time prior to lab work commencing to read the scientific literature and then design a study which they will carry out over 4 weeks (2 days per week (Thursday and Friday)). At the end of the lab, students will submit a final report which will demonstrate their understanding of the general area and the results they have obtained in the laboratory. Students will gain experience in a number of areas, including: research skills, experimental design, problem solving, assessment of health and safety, data interpretation and report writing.
   Lab Requirements: Prior to any laboratory work, a project plan and COSHH form must be submitted by each student. A final report discussing the obtained results must be submitted after the lab.
   Assessment: Final written report. Further details / rubric will be given on Canvas.
  
  
  
  Physical Chemistry Lab (40% of module mark)::
   Overview and learning outcomes:
   The generation of kinetic data is vital for optimising reaction conditions and understanding a reaction mechanism. In this project, students will generate kinetic data for a specified catalytic reaction by varying a number of experimental parameters. Each student will design an individual set of experiments to determine reactions rates and substrate orders. Meaningful kinetic information generated, e.g. reaction rate law, can be interpreted to provide mechanistic knowledge and inform reaction optimisation. On completion of this lab the students will have developed a broad foundation of laboratory-based skills in experimental chemistry including experimental design, practical laboratory skills, primary literature searching, data interpretation, time-management and presentation/communication of results.
   Assessment: Final written report and presentation. Further details / rubric will be given on Canvas.
  
  
  Medicinal Chemistry Lab (40% of module mark)::
   Overview and learning outcomes:
   On completion of this mini-project, students will have developed a broad foundation of laboratory-based skills in medicinal chemistry. This will include experimental design, literature searching, solid-phase synthesis of antimicrobial compounds, analysis of their purity using high-performance liquid chromatography and the use of in vitro assays to evaluate biological activity and compound stability, data interpretation, time-management and presentation/communication of results. This will also give a flavour for the research that is currently ongoing in the School.
   Assessment: Final written report and presentation. Further details / rubric will be given on Canvas.

  Learning Outcomes

  On completion of this module the students will have developed a broad foundation of laboratory-based skills in experimental chemistry. These will include experimental design, practical laboratory skills, literature searching, data interpretation, time-management and presentation/communication of results. This will also give a flavour for the research that is currently ongoing in the School.

  Skills

  Laboratory skills, numeracy and literacy skills, data interpretation and research methods.

  Coursework

  100%

  Examination

  0%

  Practical

  0%

  Credits

  40

  Module Code

  CHM3015

  Teaching Period

  Full Year

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Inorganic Chemistry 3 (20 credits)

  ×

  Inorganic Chemistry 3

  Overview

  SECTION 7: STAFF
  
  NAME CONTRIBUTION
  Dr C. Lagunas c.lagunas@qub.ac.uk
  Module Co-ordinator
  Bioinorganic Chemistry (12 Lectures, Seminars)
  Dr. A.C. Marr
  a.marr@qub.ac.uk
  Transition Metal Organometallic Chemistry And Homogeneous Catalysis (12 Lectures / Seminars
  Dr M Swadzba-Kwasny m.swadzba-
  kwasny@qub.ac.uk
  Inorganic Materials (12 Lectures, Seminars)
  
  Summary of Lecture Content:
  
  Bioinorganic Chemistry (10 Lectures, 2 Seminars): This course focuses on the main roles of metal ions in biology and medicine, and on how to apply principles of inorganic and coordination chemistry to the chemistry of life, including examples of ‘synthetic mimics’ for biological processes.
  * Introduction to Bioinorganic Chemistry
  * Biological Chemistry of zinc, copper, iron and cobalt.
  * Metals in other biological processes (e.g., photosynthesis) * Inorganic Medicinal Chemistry
  * Bioinorganic Materials Transition Metal Organometallic Chemistry And Homogeneous Catalysis (12 Lectures/Seminars): The student should become proficient in the organometallic chemistry of the transition metals. He / she should understand and be able to explain important concepts in the bonding of common ligands and how these relate to the compound’s reactivity. He / she should be able to apply this knowledge to the application of transition metal organometallic complexes in homogeneous catalysis, including an understanding of, and an ability to construct, catalytic cycles.
  * Organotransition Metal Chemistry.
  * Introduction. * Electron counting.
  * Carbonyls. * Phosphines.
  * Introduction to carbene complexes.
  * Sigma-Organyls and introduction to hydrides.
  * Pi-Bonded organic ligands. Eta(2)-Alkene. * Carbocyclic polyenes. Eta(5)-Cyclopentadienyl and eta(6)-arene.
  * Homogeneous catalysis.
  * Why homogeneous catalysis, selectivity.
  * Review of organometallic reactions.
  * Metal-mediated organic reactions.
  * Hydrogenation.
  * Reactions involving carbonyl complexes.
  * Polymerisations.
  * Coupling reactions.
  * Cyclisations.
  
  Inorganic Materials (10 Lectures, 2 Seminars):
  Summary:
  The course focuses on properties and applications of range of inorganic materials. Emphasis will be placed on relating structure to functionality while creating a familiarity with the chemistry and applications of common compounds.
  * Lecture 1. Introduction to inorganic materials chemistry
  * Lecture 2. Semiconductors and their properties and applications
  * Lecture 3. Defects, ionic conductivity and solid electrolytes
  * Lecture 4. Magnetic and electronic properties of materials I
  * Lecture 5. Magnetic and electronic properties of materials II
  * Lecture 6. Single molecular magnets, superconductivity and high temperature-super-conductors
  * Lecture 7. Superconductors II and their applications
  * Lecture 8. Inorganic materials applications
  * Lecture 9. Nanomaterials and nanotechnology introduction
  * Lecture 10. Nanochemistry and applications of nanomaterials

  Learning Outcomes

  At the end of the course the students should be able to describe and explain aspects of solid state chemistry, bioinorganic chemistry, organotransition metal chemistry and homogeneous catalysis.
  The students should be able to:
  
  i) understand the properties of inorganic materials,
  ii) predict properties for a given compound,
  iii) relate structure to functionality of given compounds,
  iv) apply principles of inorganic chemistry to explain the role of metal ions in biology,
  v) relate an element's chemical properties to its ability to perform biological function(s),
  vi) explain how metal compounds can act as synthetic biological mimics,
  vii) describe and explain the bonding in and reactions of organometallic compounds,
  viii) count electrons in organotransition metal compounds and predict their stability, bonding modes and reactivity,
  ix) understand and construct homogeneous catalysis mechanisms.

  Skills

  Subject specific problem-solving skills in exams, tutorials and seminars.

  Coursework

  15%

  Examination

  85%

  Practical

  0%

  Credits

  20

  Module Code

  CHM3001

  Teaching Period

  Full Year

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Physical Chemistry 3 (20 credits)

  ×

  Physical Chemistry 3

  Overview

  1. APPLICATIONS OF GROUP THEORY TO MOLECULAR STRUCTURE AND SPECTROSCOPY
  
  8 Lectures, 1 Seminar + 1 revision class
  
  Lecturer: Prof. Bell, Room 0G.124 E-mail: s.bell@qub.ac.uk
  
  Elements of Group Theory
  Symmetry elements and symmetry operations, including revision of material from module CHM2002 and CHM2005; representation of symmetry operations; group multiplication tables. Symmetry classification of molecules: molecular point groups. Reducible and irreducible representations; degenerate and non-degenerate representations. Normal modes of molecular vibration as bases for representations.
  The structure and information content of character tables.
  
  Use of Group Theory in the Analysis of Molecular Vibrations
  Generation of a reducible representation from the 3N basis set of Cartesian vectors on the N atoms of a polyatomic molecule.
  Symmetries of translation and rotation; symmetries of the normal modes of vibration.
  Group theoretical basis for determining the infrared and Raman activity of normal modes.
  
  Application of Group Theory to Chemical Bonding & Spectroscopy
  Atomic orbitals as bases for irreducible representations; derivation of spectroscopic states from electron configurations; symmetry basis of spectroscopic selection rules. Symmetry considerations as a guide to construction of molecular orbitals; bond vectors as bases for discussion of sigma-bonding; brief introduction to use of character projection operators for derivation of symmetry-adapted linear combinations of orbitals; orbital correlation diagrams.
  
  
  2. INTERMOLECULAR FORCES
  
  9 Lectures, 2 Seminars + 1 revision class
  
  Lecturer: Prof. Mills E-mail: andrew.mills@qub.ac.uk
  
  This course will look at the physical processes associated with the major intermolecular forces, such as: the orientation, distortion and dispersion effects, as well as hydrogen bonding, which are responsible for much of the non-ideal behaviour of gases, liquids and solids.
  
  
  3. MATHEMATICAL METHODS IN PHYSICAL CHEMISTRY*
  
  9 lectures + 1 seminar
  
  Lecturer: Dr Lane, Room OG.123 E-mail: i.lane@qub.ac.uk
  
  Part 1: Mathematical methods
  Background revision of quantum theory and classical physics: the commutator; complex numbers; angular momentum operators and the ladder operators; introduction to matrices; determining eigenvalues of operators using matrix methods; the electronic structure of atoms and molecules; the wave function and matrix versions of quantum mechanics; the Pauli Principle and the use of matrix (Slater) determinants in quantum chemistry; the epistemic and ontological interpretations of a wavefunction; hyperfine structure.
  
  Part 2: Application: light-matter interactions
  The classical model of light including polarisation, the mathematical description of waves, Malus’ law and the vector potential; the quantum model including ladder operators; the matrix elements of quantum mechanical operators; the transition dipole and origin of the selection rules; rotational levels of diatomic molecules and angular-momentum coupling in terms of Hund’s cases.
  
  
  *The final examination will not include material from the mathematical methods in physical chemistry component.

  Learning Outcomes

  Learning outcomes: Upon completion of this module students should:
  
  have a working understanding of the group theoretical basis for the classification of molecules into symmetry point groups and have a working knowledge of the use of character tables to deduce symmetry classifications of normal modes of vibration and of the electronic states of molecules;
  be able to apply such information to consideration of selection rules for vibrational and electronic transitions and for the construction of molecular orbitals;
  display a general knowledge of quantum mechanics and the use of angular momentum operators;
  understand the importance of the Pauli Principle and the use of a matrix determinant to represent a many-electron wavefunction;
  understand the basic properties of light and the interaction with atoms and molecules from a classical and quantum perspective;
  have an appreciation of the role of internuclear forces, such as hydrogen bonding, in molecular behaviour.

  Skills

  Skills associated with module:
  The module focuses on cognitive abilities relating in particular to numerical problem solving, specifically in the areas of spectroscopy, quantum mechanics and chemistry, photodynamics and statistical thermodynamics. Problem solving in these areas is practiced.

  Coursework

  30%

  Examination

  70%

  Practical

  0%

  Credits

  20

  Module Code

  CHM3003

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Core

• Year 4

  Core Modules

  Chemical Research Project (60 credits)

  ×

  Chemical Research Project

  Overview

  Module Co-ordinator: Dr Peter Knipe (p.knipe@qub.ac.uk)
  Staff: All chemistry academic staff
  Contribution: Directing research project
  
  Course Content:
  
  Mid-term Interview 15%:
  Students will be asked to prepare a literature review which will eventually become the introduction to their theses. A 1-2 page outline of the review should be submitted in November for guidance and feedback from the supervisor. A draft of the literature review should be handed in by early December. The student must also submit a 2-page summary report in December on their research including background to the project and the results obtained to date. The student will then be questioned based on their report during the interview later in December (unless otherwise agreed with the supervisor and module coordinator).
  The 2-page summary report and literature review should be submitted digitally via Canvas (in .pdf or .doc(x) format), where Turnitin® will be used to check for plagiarism.
  A mark for the performance in the interview (66%) will be given by the supervisor and second assessor. The final literature review (33%) will be given a mark by the supervisor. The supervisor will also provide feedback on the interview and literature review.
  The student will be asked to bring their lab-books and associated data (such as spectra) to the December interview. The interviewers will assess the level of record keeping and thoroughness of research and give feedback and recommendations to improve or alter the student record keeping.
  Lab-Book, Data & Record Keeping 10%:
  The lab book and data will be marked by both the supervisor and the second assessor and an average of the marks used for the final total. The students will submit alongside their thesis their lab notebook and an electronic copy of their supplementary data (such as calculations or spectra) on a CD or USB.
  Thesis 60%:
  The thesis will be marked by both the supervisor and the second assessor and an average of the marks used for the final total (except the Independence of Work section, which is marked by the supervisor alone). Further guidance on the thesis is in the module handbook, but the marking will be split into four sections:
  Introduction (25% of thesis mark)
  Results and Discussion (40% of thesis mark)
  Experimental/Methods (30% of thesis mark)
  Independence of Work (10% of thesis mark) [marked by supervisor only]
  The student should submit a draft of their thesis to their supervisor to receive feedback prior to their final submission. Please discuss with your supervisor and arrange a suitable date that will allow timely feedback. Submitting a draft earlier and receiving feedback earlier may be beneficial to both the student and the supervisor. Please note that supervisors should NOT be reviewing multiple drafts of the thesis. Students submitting high quality work that requires minimal feedback at this stage are likely to gain a higher Independence of Work mark.
  The thesis should be submitted digitally via Canvas (in .pdf or .doc(x) format), where Turnitin® will be used to check for plagiarism.
  Presentation 15%:
  The presentation will take the form of a 15 minute PowerPoint presentation plus 10 minutes of questioning on the presentation. This will take place near the end of the project and there will be parallel session based on research areas. These presentations will be attended by the academic staff in the area who will mark the presentations. It is advised that the students prepare well in advance and deliver a practice talk so that feedback/guidance may be given.
  Notes:
  Detailed marking schemes are in the module handbook on Canvas.
  Exact dates/timetable will be posted on Canvas in the module handbook.
  The mid-term report, literature review and thesis MUST be handed in to the front office for date stamping as well as submission via Canvas. For late submissions, marks will be deducted in accordance with QUB regulations.

  Learning Outcomes

  During the course of the year you will be embedded in one of the department's research groups, and will undertake a piece of original research. Through this experience you should achieve the following learning outcomes:
  • Ability to conduct independent research
  • Discipline-specific expertise (e.g. advanced laboratory techniques if undertaking a synthetic project)
  • Literature searching
  • Preparation and delivery of a research presentation
  • Formal report writing
  • Interview practice
  • Laboratory record-keeping

  Skills

  Skills associated with module:
  Both practical and literature research will be involved and the student will have to conduct a viva voce style interview, write a thesis and present their research to their peers. The skills developed through both conducting the research and the associated assessment method should allow the student to conduct research at a higher level (e.g. PhD or in industry). The December interview and the research presentation will give the student invaluable experience for future interviews, both for industrial jobs or postgraduate degree courses

  Coursework

  100%

  Examination

  0%

  Practical

  0%

  Credits

  60

  Module Code

  CHM4001

  Teaching Period

  Full Year

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Core

  Optional Modules

  Advanced Organic Synthesis (20 credits)

  ×

  Advanced Organic Synthesis

  Overview

  STAFF
  NAME and CONTRIBUTION:
  
  1. Synthetic Strategy (6 lectures) – Dr McLaughlin
  • The concept of disconnection as a strategic framework for designing synthetic routes to complex molecules.
  • The distinction between strategic and tactical considerations
  • The concepts of “synthons” and “functional group interconversion”
  • Protecting groups.
  
  2. Asymmetric Synthesis and Catalysis (10 lectures) – Dr Berney
  • The importance of stereocontrolled synthesis
  • The concept of chiral auxiliaries exemplified by the Evans auxiliary.
  • Asymmetric organocatalysis – enamine/iminium activation modes, chiral Brønsted acid catalysis.
  • Asymmetric transition metal catalysis – examples may include Tsuji-Trost, Sharpless, Jacobsen, CBS reduction, Krische allylation, Noyori reduction.
  
  3. Enabling Technologies for Synthesis (5 Lectures, 1 workshop) – Dr Dingwall
  • Photochemistry: excitation, luminescence, single/triplet states, electron transfer. Key reactions: photoredox chemistry, photoinduced radical chemistry
  • Electrochemistry: electron transfer, oxidation/reduction processes, electrode potentials and Faraday's laws, practical electrochemical setups. Key reactions: electrosynthesis, mediated electrochemical reactions, and electrochemical functionalisation.
  • Mechanochemistry: energy transfer through mechanical force, bond activation without solvents, ball milling vs twin screw extrusion. Key reactions: solventless reactions, accessing unfavoured products, mechanoredox chemistry
  • Continuous flow chemistry: reasons for use, reactor design, flow regimes (Reynolds number). Key reactions: telescoping, “flash” chemistry
  • Statistical modelling, machine learning, and artificial intelligence: synthesis planning, data-driven insights, predictive modelling, optimisation. Key applications: process design and optimisation, reaction outcome prediction, catalyst design.
  
  4. Advanced Pericyclic Chemistry (4 Lectures, 1 workshop) – Dr Knipe
  • Molecular Orbital Theory, Woodward-Hoffmann Rules and their origin in correlation diagrams.
  • Cycloadditions: Endo/exo selectivity, secondary orbital effects, Diels-Alder reaction, 1,3-dipolar cycloadditions, transannular Diels-Alder, inverse electron demand systems, stereoselectivity and stereospecificity
  • Electrocylizations: Con/disrotatory, electrocyclic ring openings, cascade electrocyclic reactions.
  • Sigmatropic Rearrangements: Claisen and Cope reactions, carbon and hydride shift reactions, other sigmatropic rearrangements, suprafacial / antarafacial selectivity.
  • Group Transfer Reactions: Ene reaction, diimide reductions and thermal eliminations
  
  5. Applied Supramolecular Chemistry (6 lectures) – Dr Crory
  · The study of intermolecular interactions including non-covalent and dynamic covalent bonding interactions.
  · Investigation into the design of supramolecular processes which provide solutions for real-world issues, including literature examples on the following topics:
  o Drug delivery and medicinal applications: Controlled release of drugs, antimicrobial materials, targeted therapies.
  o Smart materials and sensors: stimuli responsive materials, self-healing materials, soft robotics, sensors and detection.
  o Catalysis and nanoreactors: switching on/off function, increasing reaction selectivity.
  · Critical evaluation of literature and presentation skills (lecture/workshop).
  
  Topic 5 to be assessed by coursework, with the other topics to be covered in the examination. The coursework will take the form of an assessed presentation on a recent research paper in the area of supramolecular chemistry.

  Learning Outcomes

   On completion of this module the students will:
   Have an understanding of the logic and methodology
  employed in contemporary organic synthesis.
   Be able to identify key disconnections in molecules
  containing multiple chiral centres and double bonds, to deal
  creatively with new scenarios and to provide reagents and
  mechanisms to achieve desired transformations.
   Be able to propose detailed mechanisms, stereochemical
  models and were possible predict the stereochemical
  outcome for stereoselective reactions.
   Understand the role of emerging and enabling technologies
  and their strengths and weaknesses in enabling organic
  synthesis
   Identify supramolecular design principles and critically evaluate research examples.

  Skills

  Enhanced problem solving skills in organic chemistry.

  Coursework

  10%

  Examination

  90%

  Practical

  0%

  Credits

  20

  Module Code

  CHM4002

  Teaching Period

  Full Year

  Duration

  24 weeks

  Pre-requisite

  No

  Core/Optional

  Optional

  Frontiers in Drug Development (Medicinal Chemistry 4) (20 credits)

  ×

  Frontiers in Drug Development (Medicinal Chemistry 4)

  Overview

  Staff and contribution
  
  Dr S. Cochrane (s.cochrane@qub.ac.uk)
  Module Co-ordinator.
  Antimicrobial Compounds and Targets (8 lectures and 1 revision class); Antibody-Drug Conjugates (5 lectures and 1 revision class).
  Dr G. Cotton - Head of Protein Therapeutics at Almac Discovery (graham.cotton@almacgroup.com)
  Antibody-Drug Conjugates (1 lecture).
  Dr J. Vyle (j.vyle@qub.ac.uk)
  Nucleic Acid Drugs (6 Lectures and 1 revision class).
  Dr P. Knipe (p.knipe@qub.ac.uk)
  Late-Stage Functionalization (8 lectures and 1 workshop).
  Almac Discovery.
  Dr C. O’Dowd (colin.odowd@almacgroup.com)
  & other Almac Discovery Staff
  An Industrial Perspective on Frontiers in Drug Development (4 Lectures and the Dr Cotton lecture).
  
  Detailed contents:
  Antimicrobial Compounds and Targets (8 lectures and 1 revision class):
  1.1. Introduction to antibiotics and antimicrobial resistance. Learn the key differences between prokaryotes and eukarotyes that allow for selectivity of antibiotics and the common categories of antimicrobial resistance.
  1.2. Common cellular targets of antibiotics. Learn the major enzymes and biomolecules involved in cell-wall synthesis, protein synthesis, nucleic acid synthesis and the cell membrane. Understand the mechanisms by which these enzymes function.
  1.3. Classical antibiotics. Learn the mechanism of action of several important classes of antibiotics, including fosfomycins, D-cycloserine, β-lactams, glycopeptides, antimicrobial peptides, macrolides, aminoglycosides, tetracyclines, chloramphenicol, ansamycins and fluoroquinolines. Resistance mechanisms against these classes of antibiotics will also be covered.
  1.4. Methods to determine the mode and mechanism of action of a novel antimicrobial compound. Learn Key techniques used to determine the mode of action of antibiotics, including bactericidal kinetics assays and radiolabeled metabolite incorporation. Learn common methods used to identify mechanism of action, including cell morphology, in vitro enzyme assays, isothermal titration calorimetry, protein X-ray crystallography and membrane-disruption assays.
  1.5. Rational design to overcome drug resistance. Learn the main strategies used to circumvent known anrimicrobial resistance mechanisms through case studies, including the generation of new β-lactams, β-lactamase inhibitors and the chemical synthesis of novel analogues of vancomycin, tunicamycin, erythromycin and acrylomycin.
  1.6. Novel strategies to identify new antibiotics. Cover state-of-the-art methods used to uncover new antibiotic candidates, including novel bacterial-culturing techniques and genome-mining.
  
  Nucleic Acid Drugs (6 Lectures and 1 revision class):
  2.1. mRNA vaccines
  2.2. Nucleic acid vaccine adjuvants
  2.3. Identification of novel nucleic acid inhibitors through SELEX
  
  Late-Stage Functionalization (8 lectures and 1 workshop):
  3.1. Why Late-Stage Functionalization? Learn about the C-H bond as a functional group and the utility of LSF in the context of the drug discovery pipeline (probe development, pull-down experiments, lead optimization and ADME. Also cover practical considerations, including purification, analysis and high-throughput screening.
  3.2. Guiding Principles in C-H Activation. Learn the concepts of innate vs guided C-H functionalizations and key factors in innate reactivity, including electronics (knowledge of nucleophilic and electrophilic positions of arenes, factors that stabilize radical intermediates etc.) and acidity (C-H functionalization by deprotonation). Guided reactivity classes, such as the concept of directing groups (high local concentration of reagent), steric control and molecular recognition. Understand methods to predict sites of C-H functionalization (e.g. DFT).
  3.3. LSF of sp2 carbons exploiting innate reactivity. Regioselectivity in nucleophilic and electrophilic aromatic substitutions (and their radical analogues), recent advances relating to pyridines (e.g. McNally 4-functionalization of pyridines, Phipps’ Minisci chemistry, Fier method and borylation chemistry.
  3.4. Directed approaches to LSF of sp2 carbons. Ortho-functionalization by directing groups (classical Pd C-H activation using e.g. 2-pyridines), meta-insertion using directing groups and molecular recognition (e.g. Phipps), steric control and recent vancomycin work (Miller, Pentelute).
  3.5. C-H Functionalization of innately reactive sp3 carbons. H-abstraction/metal insertion at electron-rich C-H bonds (tertiary; adjacent to heteroatoms etc.) with subsequent C-X and C-C bond formation, deprotonation, e.g. lithiation-trapping of cyclic carbamates – e.g. Hodgson sparteine method; Seidel’s 2018 nucleophilic method, oxidation e.g. White’s Fe-(PDP) catalyst and carbene and nitrene insertions.
  3.6. The Holy Grail: Directed C-H functionalization of sp3 carbons. A classical directed approach – the Hoffmann-Loffler-Freytag reaction; modern variants e.g. Yu ACIE 2017 306, specific directing groups, e.g. oximes (Chang JACS 2014), transient directing groups, e.g. work of Yu (JACS 2016 14554) and future perspectives on LSF.
  
  Antibody-Drug Conjugates (6 lectures and 1 revision class):
  4.1. Introduction to Antibodies. Learn what antibodies are, their structure (IgG), their therapeutic mechanisms and how they are produced and purified.
  4.2. Key Concepts in Antibody-Drug Conjugates. Learn the key components of an antibody-drug conjugate, common methods to conjugate drugs to antibodies, common linkers used in ADCs and common payloads.
  4.3. ADCs, a Look to the Future. Guest lecture by Dr. Graham Cotton from Almac Discovery on where the area is and where it’s heading.
  
  An Industrial Perspective on Frontiers in Drug Development (4 Lectures):
  5.1. Medicinal Chemistry in Action. Staff from Almac Discovery will cover cutting-edge topics including case studies on recent Medicinal Chemistry programmes and process development from a pharma perspective.

  Learning Outcomes

  Medicinal chemists are responsible for the design of new molecules to treat disease, improving human health and prolonging life-expectancy. On completion of this module, you will have acquired advanced knowledge in the field of medicinal chemistry with an emphasis on cutting-edge methods in drug discovery and the synthesis of pharmaceutical agents.
  By the end of this course, you should be able to:
  Critically evaluate an antimicrobial compound, suggesting experiments to determine its mode/mechanism of action, relate its structure to possible resistance mechanisms and propose strategies to overcome such mechanisms.
  Contrast classical methods in antibiotic discovery with current state-of-the-art approaches.
  Describe the chemistry and biology associated with mRNA-based drugs and vaccines.
  Propose strategies to perform the late-stage functionalization of natural products/drug-lead candidates and suggest detailed mechanisms for the methods covered in this course.
  Understand the importance of antibodies as therapeutic agents, how they are produced and their structure.
  Know the key components of antibody-drug conjugates and mechanistic details of conjugation strategies, linkers and different types of drug payload.

  Skills

  Important skills will be gained on the critical evaluation of scientific methods and studies, the application of synthetic methods to novel structures and the ability to consider medicinal/biological problems from a chemistry perspective.
  Subject specific and problem-solving skills will also be gained, including the demonstration of self-direction, independent learning ability and originality in completion of practice problems.

  Coursework

  0%

  Examination

  100%

  Practical

  0%

  Credits

  20

  Module Code

  CHM4007

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Optional

  Advanced Physical Chemistry (20 credits)

  ×

  Advanced Physical Chemistry

  Overview

  Staff:
  Professor S. Bell
  s.bell@qub.ac.uk EXCITED STATE CHEMISTRY (5 Lectures and 1 seminar)
  Dr P. Dingwall
  p.dingwall@qub.ac.uk HOMOGENEOUS CATALYSIS AND KINETICS (7 Lectures, 1 workshop)
  Dr. M. Huang (Module co-ordinator)
  m.huang@qub.ac.uk COMPUTATIONAL CHEMISTRY (9 Lectures, 1 seminar and 3 workshops)
  Dr I.Lane
  i.lane@qub.ac.uk REACTION DYNAMICS (9 Lectures):
  
  
  REACTION DYNAMICS (9 Lectures):
   Introduction
   Background revision of quantum theory and classical physics: simple collisions (classical) as a model of chemical reactions: gas phase collisions: a very simple collision theory: definition of reaction cross-section: connection between cross-section and rate of reaction.
   Theoretical methods
   Newton diagrams and kinematics: semi-classical scattering picture of reaction dynamics.
   Symmetry and calculation of potential energy surfaces: reduced mass and trajectories: Polanyi’s rules
   Experimental methods
   State-to-state reaction dynamics: molecular beams: laser-based preparation and detection techniques: multiple reaction pathways.
  
  COMPUTATIONAL CHEMISTRY (9 Lectures and 1 seminar):
   Force field methods.
   Semi-empirical methods.
   Hartree-Fock method.
   DFT and CI.
   Molecular dynamics
  
  HOMOGENEOUS CATALYSIS AND KINETICS (7 Lectures, 1 workshop):
   Catalysis
   Energetic diagrams
   Rate equations
   Limiting cases
   Kinetic studies
  
  EXCITED STATE CHEMISTRY (5 Lectures and 1 seminar):
   Populating molecular excited states.
   Photophysical and photochemical decay mechanisms, Jablonski diagrams.
   Rates of excited state processes, lifetimes and quantum yields.
   Quenching of excited states, Stern-Volmer plots, energy transfer.
   Experimental measurement of fast processes, flash photolysis and pump-probe techniques.
   Ultrafast reactions and the limits of chemical reactivity.

  Learning Outcomes

  Learning outcomes:
   On completion of this module the students will have an understanding of (i) basic foundations of quantum theory; (ii) some simulation techniques; (iii) kinetics and homogeneous catalysis; and (iv) excited state process of molecules.
   In particular, students will be able to:
   Use some computing programs to calculate important properties in chemistry, such as the structures of molecules and solids and bonding energies.
   Construct and read energetic diagrams, identifying the rate-determining step and catalyst resting state
   Derive the rate law for a catalytic cycle and use it to discriminate between different likely mechanistic proposals.
   Understand and design experiments to extract relevant information from a catalytic reaction using graphical rate equation methods.

  Skills

  At the skills level, the module focuses on abilities relating to numerical problem solving in which practice is given in the fields of kinetics, photochemistry, quantum chemistry and quantum mechanics.

  Coursework

  10%

  Examination

  90%

  Practical

  0%

  Credits

  20

  Module Code

  CHM4003

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Optional

  Advanced Inorganic Chemistry (20 credits)

  ×

  Advanced Inorganic Chemistry

  Overview

  Module Structure:
  a) Supramolecular Chemistry: Prof. Stuart James
  b) Lanthanides and Actinides – Chemistry & Applications: Dr. Peter Nockemann
  c) Structural Analysis Methods for Soft inorganic Materials: Dr. John Holbrey
  d) Selective Oxidation Reactions: Dr. Mark Muldoon
  
  Summary of Lecture Content:
  
  A. SUPRAMOLECULAR CHEMISTRY (8 lectures)
  Lecturer: Prof. S. L. James, s.james@qub.ac.uk
  
  Summary:
  • Introduction: Historical background, including the development of covalent synthesis. Cram, Pedersen, Lehn – chemistry beyond the molecule, molecular recognition. The biological analogy and inspiration. Definitions: supramolecular, supermolecule, self-assembly. The various types of intermolecular interactions: hydrogen-bonds, van der Waals forces, coordination bonds (can be thought of as intermolecular in some sense), aromatic interactions. Interaction strengths, distances, directionalities. Hydrophobic effect.
  • Self-assembly: A method to make large structures in a single step. Importance of thermodynamic control (equilibria) to give a single product quantitatively. Contrast with standard non-quantitative covalent synthesis of kinetic products. Examples of reversible interactions, van der Waals, hydrogen bonds, aromatic interactions and coordination bonds. Very few examples of reversible C-C bond formation.
  • Coordination self-assembly: Large discrete structures: squares, hexagons, cubes, adamantoid (tetrahedra), octahedra. Importance of ligand exchange rates – labile metals with low crystal field stabilisation energy. Relation of metal geometry/symmetry and ligand geometry/symmetry to final product. Polymers: diamandoid topology, interpenetration, and porosity.
  • Hydrogen-bond based self assembly: Donors, acceptors, ADA-DAD combinations, melamine-polymers. Association in solution. Single, double, triple H-bonding and solvent effects. Supramolecular catalysts. Host-guest chemistry: Calixarenes, cyclodextrins (Febreze). Purification of C60 (Atwood). Cooperative guest binding, Shinkai face-to-face porphyrins, the wheel-and axle design.
  
  
  B. Lanthanides and Actinides – Chemistry & Applications (8 lectures)
  Lecturer: Dr. Peter Nockemann, p.nockemann@qub.ac.uk
  Summary:
  • Coordination complexes of lanthanide and actinide ions (f-block elements)
  • Separation and purification of lanthanides and actinides
  • Electronic spectra and luminescence of lanthanides and actinides
  • Applications of lanthanide luminescence (OLEDs, medicine, sensors)
  • Magnetism of lanthanides and actinides & applications
  • Organometallic lanthanide compounds and applications in organic synthesis
  
  Recommended reading:
  Shriver & Atkins, Inorganic Chemistry, 5th edition, Oxford University Press, 2010, chapter 23.
  C. Huang, Rare Earth Coordination Chemistry – Fundamentals and Applications, Wiley, 2010.
  Current scientific literature and references given throughout the course.
  
  
  
  
  
  
  
  
  
  C. Structural Analysis Methods for Soft inorganic Materials: (8 Lectures)
  
  Lecturer: Dr. John Holbrey, j.holbrey@qub.ac.uk
  
  Summary:
  Determining the structure of molecules is a fundamental skill. The course is designed to enable students to interpret experimental data and understand the techniques used in modern materials chemistry to determine structure in soft (non-crystalline) materials. Emphasis will be placed on complementary and comparative understanding to enable decisions to be made about the most appropriate techniques to be applied to particular structural problems and how experimental data is transformed into structural information.
  Techniques to be covered will include nuclear magnetic resonance spectroscopy, electron paramagnetic resonance spectroscopy, rotational and vibrational spectroscopy, electronic spectroscopy, and X-ray and neutron diffraction.
  
  
  Recommended Reading:
  'Structural Methods in Molecular Inorganic Chemistry' DWH Rankin, NW Mitzel, CA Morrison, Wiley, 2113. ISBN: 978-0-470-97278-6
  
  The course will be illustrated using examples from the current scientific literature and references will be given throughout the course.
  
  
  
  
  
  D. Selective Oxidation Reactions (8 lectures)
  Lecturer: Dr. Mark Muldoon, m.j.muldoon@qub.ac.uk
  
  Summary:
  Oxidation chemistry is fundamentally important in the synthesis of fine chemicals and pharmaceuticals. The area of oxidation chemistry is wide and varied; therefore the course will focus on just some aspects of the field. Topics will include:
  • The properties of dioxygen
  • Singlet oxygen and reactions thereof
  • Transition metal catalysis for selective oxidation reactions
  
  Recommended reading:
  For a general overview of oxidation catalysis:
  • “Modern oxidation methods” edited by Jan-Erling Bäckvall. Electronic copy available via QUB library.
  • Chapter 4 of “Green chemistry and catalysis” Roger A. Sheldon, Isabel Arends and Fred Van Rantwuk. Electronic copy available via QUB library.
  However, much of the course will utilise current scientific literature and references will be given throughout the course.

  Learning Outcomes

  Upon completion of the course, the students will have explored a series of topics of current international interest in inorganic chemistry, using the primary literature. They will have been exposed to the relationship between research and application of chemistry, and learn important scientific techniques used to investigate inorganic chemistry problems.

  Skills

  Application of fundamental chemistry principles to the progression of advanced areas of chemistry research, critical thinking and communication skills.

  Coursework

  0%

  Examination

  100%

  Practical

  0%

  Credits

  20

  Module Code

  CHM4005

  Teaching Period

  Full Year

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Optional

  Frontiers in Sustainable Chemistry (20 credits)

  ×

  Frontiers in Sustainable Chemistry

  Overview

  NAME and CONTRIBUTION
  Dr Andrew P. Doherty (a.p.doherty@qub.ac.uk)
  Energy (10 lectures / seminars)
  Dr Andrew C. Marr (a.marr@qub.ac.uk) Module Co-Ordinator; Applied Organometallic Chemistry (10 lectures / seminars)
  Dr Patricia C. Marr (p.marr@qub.ac.uk)
  Materials (10 lectures / seminars)).
  Dr Mark J. Muldoon (m.j.muldoon@qub.ac.uk)
  Solvents and Solvent Effects (10 lectures / seminars)).
  
  Applied Organometallic Chemistry (9 lectures/seminars):
  This course highlights the use of transition metal organometallics as catalysts in selective
  industrial processes and bioorganometallics at the heart of enzymes that promote energy
  releasing reactions. Topics will include:
   phosphine complexes and homogeneous catalysis;
   carbene complexes and metathesis;
   hydride and dihydrogen complexes;
   bioorganometallic chemistry and fuel cell research.
  
  Solvents And Solvent Effects (9 lectures/seminars):
  Most chemical reactions are carried out in solution therefore solvents are vitally important to the chemical and pharmaceutical industry. The choice of solvent for a particular reaction is of the utmost importance because it can dramatically influence the reactivity. Currently industry relies on a range of volatile organic solvents and often these are flammable and/or toxic. In the pharmaceutical industry, solvents are the biggest source of chemical waste in the manufacture of drugs, consequently solvents are a key target area if we are to improve the sustainability of such industries. In this course we will examine:
   classification of solvents and their properties;
   solvents and solvent effects in organic chemistry and catalysis.
   the sustainability of volatile organic solvents;
   the potential of alternative solvents (e.g. supercritical fluids, ionic liquids, water and
  renewables) to improve the sustainability of chemical processes.
  
  Materials (9 lectures/seminars):
  This course concentrates on how materials, and in particular polymers, can be produced, and used in technologically important areas. The course reflects on the current challenges of preparing materials for a more sustainable future. The course will cover:
   polymer synthesis (review);
   inorganic Polymers;
   hybrid materials;
   technological polymers (LEDs, electrolytes, batteries, solar applications);
   polymerisations in neoteric solvents (ionic liquids, supercritical fluids);
   gels and colloids.
  
  Energy (9 lectures/seminars):
  This course concerns the technologies and issues surrounding the energy industry. Content will include:
   the energy landscape through the ages;
   energy consumption as a driver for economic development (GDP) and social advancement;
   the carbon-neutral or free future, the many “whys” and “why nots”, and where we’re at;
   energy harvesting technologies;
   energy storage technologies;
   energy delivery technologies;
   energy unites and calculations;
   energy efficiencies, thermodynamic and practical limitations and energy losses.

  Learning Outcomes

  Learning outcomes are course dependent in this module but all include:
  A working knowledge of leading-edge chemical technologies;
  The ability to apply recent technology to chemical problems;
  An understanding of how to apply frontier chemical technologies to increase sustainability

  Skills

  The courses are designed to give choice in the style of questions attempted by the students. Skills Associated with the Module:
   subject specific skills;
   problem solving;
   critical analysis and technical evaluation;
   data analysis;
   chemical calculations;
   literature reading;
   creative thinking and design.

  Coursework

  0%

  Examination

  100%

  Practical

  0%

  Credits

  20

  Module Code

  CHM4006

  Teaching Period

  Spring

  Duration

  12 weeks

  Pre-requisite

  No

  Core/Optional

  Optional

Entrance requirements

A level requirements

AAA including Chemistry and a second Science subject + GCSE Mathematics grade B/6.

A maximum of one BTEC/OCR Single Award or AQA Extended Certificate will be accepted as part of an applicant's portfolio of qualifications with a Distinction* being equated to a grade A at A-level.

Irish leaving certificate requirements

H2H2H3H3H3H3 including Higher Level grade H2 in Chemistry and a second Science subject + if not offered at Higher Level then Ordinary Level grade O3 in Mathematics

International Baccalaureate Diploma

36 points overall including 6,6,6 at Higher Level to include Higher Level Chemistry and a second Science subject + GCSE Mathematics grade B/6.

Standard Level grade 5 in Mathematics would be acceptable in lieu of the GCSE requirement.

Graduate

A minimum of a 2:2 Honours Degree, provided any subject requirements are also met.

Note

All applicants must have GCSE English Language grade C/4 or an equivalent qualification acceptable to the University.

All applicants

Acceptable second Science subjects:
Biology, Computer Science, ICT (not Applied), Environmental Science, Environmental Technology, Geography, Geology, Mathematics, Physics, Technology & Design.

How we choose our students

In addition, to the entrance requirements above, it is essential that you read our guidance below on 'How we choose our students' prior to submitting your UCAS application.

Applications are dealt with centrally by the Admissions and Access Service rather than by the School of Chemistry and Chemical Engineering. Once your on-line form has been processed by UCAS and forwarded to Queen's, an acknowledgement is normally sent within two weeks of its receipt at the University.

Selection is on the basis of the information provided on your UCAS form. Decisions are made on an ongoing basis and will be notified to you via UCAS.

For entry last year, applicants for MChem programmes in Chemistry offering A-level/BTEC Level 3 qualifications must have had, or been able to achieve, a minimum of six GCSE passes at grade B/6 or better to include Mathematics (minimum grade C/4 required in GCSE English Language). However, this profile may change from year to year depending on the demand for places. The Selector also checks that any specific entry requirements in terms of GCSE and/or A-level subjects can be fulfilled.

Offers are normally made on the basis of three A-levels. Applicants repeating A-levels require grades BBC at the first attempt. Grades may be held from the previous year.

Applicants offering two A-levels and one BTEC Subsidiary Diploma/National Extended Certificate (or equivalent qualification) will also be considered. Offers will be made in terms of performance in the overall BTEC grade awarded. Please note that a maximum of one BTEC Subsidiary Diploma/National Extended Certificate (or equivalent) will be counted as part of an applicant’s portfolio of qualifications. The normal GCSE profile will be expected.

For applicants offering the Irish Leaving Certificate, please note that performance at Irish Junior Certificate (IJC) is taken into account. For last year’s entry, applicants for this degree must have had a minimum of six IJC grades at B/Higher Merit. The Selector also checks that any specific entry requirements in terms of Leaving Certificate subjects can be satisfied.

Applicants offering Higher National Certificates and Higher National Diplomas are not normally considered for MChem entry but, if eligible, will be made a change course offer for the corresponding BSc programme.

Access course qualifications are not considered for entry to the MChem degree and applicants should apply for the corresponding BSc programme.

The information provided in the personal statement section and the academic reference together with predicted grades are noted but, in the case of degree courses in Chemistry, these are not the final deciding factors in whether or not a conditional offer can be made. However, they may be reconsidered in a tie break situation in August.

A-level General Studies and A-level Critical Thinking would not normally be considered as part of a three A-level offer and, although they may be excluded where an applicant is taking four A-level subjects, the grade achieved could be taken into account if necessary in August/September.

Candidates are not normally asked to attend for interview.

If you are made an offer then you may be invited to a Faculty/School Visit Day, which is usually held in the second semester. This will allow you the opportunity to visit the University and to find out more about the degree programme of your choice and the facilities on offer. It also gives you a flavour of the academic and social life at Queen's.

If you cannot find the information you need here, please contact the University Admissions and Access Service (admissions@qub.ac.uk), giving full details of your qualifications and educational background.

International Students

Our country/region pages include information on entry requirements, tuition fees, scholarships, student profiles, upcoming events and contacts for your country/region. Use the dropdown list below for specific information for your country/region.

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English Language Requirements

An IELTS score of 6.0 with a minimum of 5.5 in each test component or an equivalent acceptable qualification, details of which are available at: http://go.qub.ac.uk/EnglishLanguageReqs

Career Prospects

Introduction

Studying for the MChem Chemistry degree at Queen’s will assist you in developing the core skills and employment-related experiences that are valued by employers, professional organisations and academic institutions. Graduates from this degree at Queen’s are well regarded by many employers (local, national and international) and over half of all graduate jobs are now open to graduates of any discipline, including chemistry.
Athena Swan
The School has been awarded the prestigious Athena SWAN silver award for its work in promoting women in science.

Employment after the Course

MChem Chemistry graduates have entered careers in a wide variety of fields, including the pharmaceutical and fine chemical industry, the forensic services, publishing, marketing, teaching and the financial services.

Employment Links

We regularly consult and develop links with a large number of employers including, for example, Almac and Seagate and also have an Industrial Advisory board for the course composed of experienced senior industrial members.
Placement Employers:
Our past students have gained work placement with organisations such as Almac (pharmaceuticals), Norbrook (veterinary pharmaceuticals), Randox (medical diagnostics),Seagate (mass data storage) and ThermoFisher Scientific (instrumentation, diagnostics).
Many of the research projects within the School have industrial input, and are in collaboration with a wide variety of companies operating in the chemical sector. Given the close working relationships, between industry and the School of Chemistry and Chemical Engineering new opportunities to expand placements, industrial contact and career opportunities are continually developing.

Professional Opportunities

Queen’s is a member of the Russell Group and, therefore, one of the 20 universities most-targeted by leading graduate employers. Queen’s students will be advised and guided about career choice and, through the Degree Plus initiative, will have an opportunity to seek accreditation for skills development and experience gained through the wide range of extra-curricular activities on offer. See Queen’s University Belfast full Employability Statement for further information.

Degree Plus and other related initiatives
Recognising student diversity, as well as promoting employability enhancements and other interests, is part of the developmental experience at Queen’s. Students are encouraged to plan and build their own, personal skill and experiential profile through a range of activities including; recognised Queen’s Certificates, placements and other work experiences (at home or overseas), Erasmus study options elsewhere in Europe, learning development opportunities and involvement in wider university life through activities, such as clubs, societies, and sports.

Queen’s actively encourages this type of activity by offering students an additional qualification, the Degree Plus Award (and the related Researcher Plus Award for PhD and MPhil students). Degree Plus accredits wider experiential and skill development gained through extra-curricular activities that promote the enhancement of academic, career management, personal and employability skills in a variety of contexts. As part of the Award, students are also trained on how to reflect on the experience(s) and make the link between academic achievement, extracurricular activities, transferable skills and graduate employment. Participating students will also be trained in how to reflect on their skills and experiences and can gain an understanding of how to articulate the significance of these to others, e.g. employers.

Overall, these initiatives, and Degree Plus in particular, reward the energy, drive, determination and enthusiasm shown by students engaging in activities over-and-above the requirements of their academic studies. These qualities are amongst those valued highly by graduate employers.

Degree Plus/Future Ready Award for extra-curricular skills

In addition to your degree programme, at Queen's you can have the opportunity to gain wider life, academic and employability skills. For example, placements, voluntary work, clubs, societies, sports and lots more. So not only do you graduate with a degree recognised from a world leading university, you'll have practical national and international experience plus a wider exposure to life overall. We call this Degree Plus/Future Ready Award. It's what makes studying at Queen's University Belfast special.

Tuition Fees

Northern Ireland (NI) 1	£4,855
Republic of Ireland (ROI) 2	£4,855
England, Scotland or Wales (GB) 1	£9,535
EU Other 3	£25,300
International	£25,300

¹EU citizens in the EU Settlement Scheme, with settled status, will be charged the NI or GB tuition fee based on where they are ordinarily resident. Students who are ROI nationals resident in GB will be charged the GB fee.

² EU students who are ROI nationals resident in ROI are eligible for NI tuition fees.

³ EU Other students (excludes Republic of Ireland nationals living in GB, NI or ROI) are charged tuition fees in line with international fees.

Tuition fee rates are calculated based on a student’s tuition fee status and generally increase annually by inflation. How tuition fees are determined is set out in the Student Finance Framework.

Additional course costs

Students are required to buy a laboratory coat and safety glasses in year 1 at a cost of approx. £20.
Students have the option to join the Royal Society of Chemistry at a cost of approx. £20 per year.

All Students

Depending on the programme of study, there may be extra costs which are not covered by tuition fees, which students will need to consider when planning their studies.

Students can borrow books and access online learning resources from any Queen's library. If students wish to purchase recommended texts, rather than borrow them from the University Library, prices per text can range from £30 to £100. Students should also budget between £30 to £75 per year for photocopying, memory sticks and printing charges.

Students undertaking a period of work placement or study abroad, as either a compulsory or optional part of their programme, should be aware that they will have to fund additional travel and living costs.

If a programme includes a major project or dissertation, there may be costs associated with transport, accommodation and/or materials. The amount will depend on the project chosen. There may also be additional costs for printing and binding.

Students may wish to consider purchasing an electronic device; costs will vary depending on the specification of the model chosen.

There are also additional charges for graduation ceremonies, examination resits and library fines.

Scholarships

Each year, we offer a range of scholarships and prizes for new students. Information on scholarships available.

How to Apply

Application for admission to full-time undergraduate and sandwich courses at the University should normally be made through the Universities and Colleges Admissions Service (UCAS). Full information can be obtained from the UCAS website at: www.ucas.com/applying.

When to Apply

UCAS will start processing applications for entry in autumn 2026 from early September 2025.

The advisory closing date for the receipt of applications for entry in 2026 is Wednesday 14 January 2026 (18:00). This is the 'equal consideration' deadline for this course.

Applications from UK and EU (Republic of Ireland) students after this date are, in practice, considered by Queen’s for entry to this course throughout the remainder of the application cycle (30 June 2026) subject to the availability of places. If you apply for 2026 entry after this deadline, you will automatically be entered into Clearing.

Applications from International and EU (Other) students are normally considered by Queen's for entry to this course until 30 June 2026. If you apply for 2026 entry after this deadline, you will automatically be entered into Clearing.

Applicants are encouraged to apply as early as is consistent with having made a careful and considered choice of institutions and courses.

The Institution code name for Queen's is QBELF and the institution code is Q75.

Further information on applying to study at Queen's is available at: www.qub.ac.uk/Study/Undergraduate/How-to-apply/

Apply via UCAS 

Terms and Conditions

The terms and conditions that apply when you accept an offer of a place at the University on a taught programme of study. Queen's University Belfast Terms and Conditions.

Additional Information for International (non-EU) Students

1. Applying through UCAS
   Most students make their applications through UCAS (Universities and Colleges Admissions Service) for full-time undergraduate degree programmes at Queen's. The UCAS application deadline for international students is 30 June 2026.
2. Applying direct
   The Direct Entry Application form is to be used by international applicants who wish to apply directly, and only, to Queen's or who have been asked to provide information in advance of submitting a formal UCAS application. Find out more.
3. Applying through agents and partners
   The University’s in-country representatives can assist you to submit a UCAS application or a direct application. Please consult the Agent List to find an agent in your country who will help you with your application to Queen’s University.

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