The School of Chemistry is an active participant in the European Student Exchange Programme Erasmus, and operates on ects principles. Most visiting students




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CH3032 Molecular Spectroscopy: Spin angular momentum. Larmor precession. Fundamentals of magnetic resonance spectroscopies. Absorption of energy and relaxation. NMR spectroscopy. Chemical shifts, coupling constants, prediction of spectra. Theory of first order splittings. Selection rules. Magnetic dipole transitions. Free induction signal. NMR Fourier transform spectrometer. Dynamic effects in NMR. ESR spectroscopy. g-Values, nuclear hyperfine coupling. Free radicals and transition metal ions. Single crystal ESR. Nuclear quadrupole resonance. Atomic states.


CH3441 Medicinal Chemistry


Duration: Michaelmas and Hilary Term

Contact hours: 36 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module covers material dealing with fundamental medicinal chemistry. It encompasses CH3041, CH3042 & CH3043.


CH3041 Medicinal Chemistry: Introduction Molecular components of cells: lipids, proteins, nucleic acids. Control through non-covalent interactions: electrostatic, hydrogen bonding, hydrophobic. Conformations of biological macromolecules, organisation of cell, basic biochemical machinery. Sites for drug action: DNA/RNA (alkylation, intercalation etc.), enzymes (inhibition), receptors (agonism, antagonism). Enzyme substrates/transition states, receptor ligands (hormones and neurotransmitters) as lead compounds for drug development. Drug development, e.g. from a biologically active natural product: identification of pharmacophore, application of QSAR. Alternative sources of lead compounds (random screening, combinatorial chemistry, protein crystallography/molecularmodelling).


CH3042 Medicinal Chemistry: Antiviral and Anticancer Drugs: Anti-viral chemotherapy: Overview of viruses, structure, viral replication. DNA- and RNA-containing viruses.Intervention at various stages of the viral life-cycle: penetration, antimetabolites, replication inhibitors, transcription inhibitors. Anticancer chemotherapy. Biology of cancer: historical background and definitions. Cancer targets: CDK, Apoptosis, DNA. DNA as a target: Mechanisms of action (alkylating agents, DNA intercalators, Sequence Specific DNA Binding Compounds- Nucleic Acid. Mimicking Agents & Minor groove binding ligands, Strand-cleavage agents). Chemotherapeutic drugs: Polyfunctional alkylating agents: Mechanism of Action. Drug Resistance. Alkylating agents: Melphalan, Nitrogen mustards: Mechlorethamine, Cyclophosphamide, Nitrosoureas, Methanesulphonates: Busulfan, Ethyleneimines, Aziridines: Altretamine, Cisplatin, Other agents: Procarbazine, Dacarbazine). Antimetabolites: Folate antagonists: Methotrexate & Aminopterine, Purine antagonists: 6-Mercaptopurine, Thioguanine, Fludarabine, Pyrimidine antagonists: 5-Fluorouracil, Cytarabine, Azacitidine. Natural products: Antibiotics (Dactinomycin, Daunorubicin, and Doxorubicin, Bleomycin), Plant alkaloids (Podophyllotoxins: Etoposide, Teniposide, Taxanes: Paclitaxel (Taxol), Docetaxel, Vinca alkaloids: Vinblastine, Vincristine. Action on Topoisomerases and Tubulin assembly. Hormonal agents: Antiestrogens: Tamoxifen, Gonadotropin-Releasing Hormone Agonists: Goserelin, Aromatase Inhibitors: Anastrozole. Photodynamic therapy: Porphirines. Biological agents: Interferon. Combination chemotherapy: Inhibitors of the MGMT and AAG repairing enzymes


CH3043 Medicinal Chemistry: QSAR: Quantitative Structure-Activity Relationships. Drug Design Methodology: Drug-receptor interaction (Biological response). Concept and levels of molecular structure (Elemental level, Geometrical level: bidimensional, tridimensional and time-space structures, Electronic level, Enviroment level). Molecular Parameterisation: Classification of molecular parameters (Steric parameters, Electronic parameters, Lipophilic parameters, Topological indexes, Theoretical parameters, Similarity indexes), ADME parameters. Experimental design: Topliss tree and Craig plot, Statistical concepts (selection of the training model, parametric space). QSAR models: QSAR I models. Extra-thermodynamic approach: Hansch-Fujita model. Theoretical bases, examples, applications and limitations. QSAR II models. Structural approach: Free-Wilson model. Examples, applications and limitations. QSAR III: comparison of the Hansch-Fujita and Free-Wilson models. Fujita-Ban approach. Other quantitative approaches. Partial Least Square (PLS), Cross-validation. 3D QSAR: Comparative Molecular Field Analysis (CoMFA).


CH3601 Computational Chemistry


Duration: Michaelmas and Hilary Term

Contact hours: 36 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module covers a range of topics on offer from computational numerical optimization methods, molecular quantum chemistry and an introduction to static and dynamic atomistic simulation, It encompasses CH3062, CH3063 and CH3067.


CH3062 Numerical Methods II Optimisation: Minimisation or Maximization of Functions. Optimisation using the function value, the function and derivative and the function, derivative and second derivatives. Line optimisation methods. Search direction strategy including steepest descent, conjugate gradient and Newton Raphson based methods. Problems with methods and solutions including the requirements for a positive definite Hessian matrix and level shifting techniques. Minimization using MD, including T-scaling, state functions and non-physical dynamics.

CH3063 Introduction to Static and Dynamic Atomistic Simulation: Potentials: Born-Mayer, Buckingham, bond-bending, torsional. Shell model of polarizability. Mott-Littleton static simulations for defects - the two-region strategy. Introduction to MD: Equations of motion, Verlet algorithm, periodic boundary conditions, Thermal equilibration. NVT ensembles and ensemble averaging and thermodynamic quantities. Autocorrelation functions, diffusion constant from rms displacement and velocity autocorrelation function. Barriers to migration. Atom density distributions, migration mechanisms. Problems in MD: polarizability, selection of parameters such as Dt and simulation box size. Consequences of ill-selected parameters - loss of conservation of energy and T-drift. Simulation method selection: comparison of static and dynamic methods, including how to choose an appropriate method for a given material. Worked Examples: MD simulations of (i) perfect NaCl, (ii) point defects in NaCl, SrCl2, demonstration of fast-ion behaviour. Introduction to Quantum Chemical/Ab Initio MD

CH3067 Computational Molecular Quantum Chemistry: Introduction to Quantum Chemical Simulation: Schrodinger equation, polyelctronic systems, Born-Oppenheimer approximation, Hartree Method, the Slater determinant, Self-Consistent Field, Hartree-Fock approximation, energy of a Slater determinant, coulomb and exchange integrals, Linear Combination of Atomic Orbitals in Hartree Fock (LCAO-HF), semiemprical methods; Huckel, extended Huckel, Neglect of Differential Overlap methods such as CNDO, INDO, MINDO, MNDO and NDDO.


CH3501 Quantitative Methods for Chemists


Duration: Michaelmas and Hilary Term

Contact hours: 36 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: In this optional general module courses dealing with quantitative methods are presented. Material includes maths for chemists, physics for chemists and computing programming courses based on Unix and Fortran. It currently encompasses CH3064, CH3065, CH3068, CH3069. This material is assessed during the year. Depending on the credit rating of these courses, they need to be taken in combination with courses from CH3601 and CH3441.


CH3064 Computational Methods 3.1 - Introduction to Unix: Unix operating system (varients including Linux), Unix commands, shells, shell scripts, vi editor.


CH3065 Fortran: Introduction to Scientific Programming via the use of FORTRAN The course is assessed by continuous assessment. Variable types and rules of arithmetic in FORTRAN. Introduction to compilers and linking of object modules. Use of editors. I/O in FORTRAN, WRITE, PRINT and READ statements. Data files. Loop structures and flow control using IF statements. Vectors and Matrices. Numerical errors in computing. Numerical Analysis, methods for integration, writing optimal codes. Newton's method for finding roots.


CH3080 Practical Chemistry


Duration: Michaelmas and Hilary Term

Contact hours: 9 hours per week for 21 weeks

Credits: 15 ECTS

Description: Experiments chosen from following areas: (A) Chemical reaction Kinetics, (B) Molecular Properties, (C) Thermodynamics and statistical mechanics, and (D) Spectroscopy. Syntheses of a range of organic compounds and their characterisation by spectroscopic methods. Synthetic techniques necessary for the preparation of a variety of inorganic and organometallic compounds and characterisation of these compounds using a range of spectroscopic methods.


SENIOR SOPHISTER (FOURTH YEAR)

In the Senior Sophister year the core modules take some of these subjects covered in the Junior Sophister year to a more advanced level, and also include homogeneous catalysis, physical organic chemistry, reaction dynamics, photochemistry and solid state chemistry. A wide range of optional modules is provided including interdisciplinary topics such as environmental chemistry and medicinal chemistry. A list of topics available in any year can be provided by the school. The practical component in the Senior Sophister year is an extended research project during the Michaelmas term. Students are also required to make presentations which may include one or more essays, written communications, seminars and posters during the year.


CH4102 Advanced Organic Chemistry I


Duration: Hilary Term

Contact hours: 20 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module involves core lectures in contemporary organic synthetic methods and selected special topics in organic chemistry.


CH4001 Organic Synthetic Methods 1: Modern synthetic methods based (mainly) on inorganic elements. This course is a continuation of JS course CH3023 (Synthetic Methodology). Among the topics which may be covered are:

Boron: Hydroboration, selective conversions of boranes. Boron-based methods for stereoselective reduction. Allylboranes, boron enolates. Aluminium, Tin, Selenium, Mercury: Hydroalumination and carboalumination, allylstannanes and trialkyltin hydrides, organoselenium-based eliminations, oxymercuration. Zinc: Reformatsky reaction, Simmons-Smith cyclopropanation, ligand-accelerated additions of organozinc reagents to carbonyl compounds. Copper: Organocopper reagents; substitution at C-X, addition to C=C and CºC. Homo- and hetero-cuprates. Lanthanides, Manganese: Organometallic reagents with modified selectivities in additions to C=O. Titanium: Olefination by Ti-carbenoids, chiral Ti-based enolates. Palladium: Wacker oxidation, Pd-catalysed allylic displacements, Heck reaction, Pd-catalysed arylation and vinylation of organometallics. Asymmetric catalysis by transition metal complexes: Sharpless epoxidation and dihydroxylation, Noyori reductions and isomerisations, asymmetric catalysis of Diels-Alder, asymmetric cyclopropanation. Lithium: Chiral auxiliaries in lithium enolate chemistry.


CH4010 Heterocyclics and Drugs


CH4103 Advanced Organic Chemistry II


Duration: Hilary Term

Contact hours: 20 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module involves core lectures in physical organic chemistry.


CH4002 Physical Organic Chemistry: Ring-closure reactions and Baldwin's Rules. Elimination reactions. E1, E2 and E1cB mechanisms. Hoffman and Saytzeff Rules. Variable transition state theory. Stereochemistry of elimination reactions. Syn-eliminations. Structure of carbocations. Neighbouring group participation in substitution reactions. Participation by aryl rings and by enes. Classical vs non-classical carbocations. Aromaticity of non-benzenoid hydrocarbons and related compounds. Cyclopropenyl cation, cyclopentadienyl anion, tropylium cation. Cyclobutadiene. Larger ring systems. Homoaromaticity. Woodward-Hoffman Rules using frontier orbital approach. Cycloaddition reactions. Sigmatropic rearrangements. Electrocyclic reactions. Cheleotropic reactions.


CH4104 Advanced Inorganic Chemistry I


Duration: Hilary Term

Contact hours: 20 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module involves core lectures in aspects of modern inorganic and organometallic chemistry.


CH4005 Advanced Organometallic Chemistry: Main synthetic approaches in modern Organometallic Chemistry. Types and properties of M-C bonds. Main organometallic reactions and their mechanisms. New ligands in Organometallic Chemistry. Role of the metal nature. Stabilisation of unusual oxidation states. Organometallic Chemistry of water and relevant applications. Bio-Organometallic Chemistry and organometallic compounds in medicine. Aspects of Supramolecular Organometallic Chemistry.


CH4014 Main Group Organometallics: The factors that determine the stability and reactivity of main group organometallic compounds are considered. Specific examples of the chemistry undergone by organometallic Li, Na, Mg, Be, B, Al, Si, Sn and As are discussed. Particular attention is given to the changes in oligomerisation and reactivity of lithium and Grignard reagents. The use of these materials in organometallic synthesis is also covered. The factors that determine the reactivity, stability and chemistry of transition metal organometallics compounds are investigated. The transition metal organometallics are classified according to the number of electrons donated by the ligand; alkyl, alkenyl, allyl, cyclopentadienyl and cyclohexadienyl. Each species is examined in turn, detailing their characteristic reactions and the manner in which they can be used in syntheses.


CH4105 Advanced Inorganic Chemistry II


Duration: Hilary Term

Contact hours: 20 hours

Assessment: By end of year examinations

Credits: 5 ECTS

Description: This module involves core courses in heavy transition metal chemistry and in advanced co-ordination chemistry.


CH4004 Heavy Transition Metals: Main Group case studies (1) Alkali metal complexes with crown ethers and cryptands. Definition of ligands, types of crown-ether-alkali metal complexes, macrocyclic and cryptate effects, alkalides and electrides. (2) Organometallic complexes of alkali metals. Methods of synthesis, main classes of organometallic complexes of alkali metals (alkyl-, benzyl-, aryl-, cyclopentadienyl-, azulene-, alkene-, alkyne- and arene- derivatives) (3) Group 2 metal-organic compounds. Distinctiveness of the alkaline-earth metals (Ae), special synthetic approaches, main types of metal-organic complexes of Ae, importance and application, species containing Ca(I) and Sr(I). (4) Aluminium(I) and gallium(I) compounds. Monohalides of Al and Ga, synthesis and reactivity. Organometallic compounds of Al(I) and Ga(I) and their application in synthesis. (5) Main Group IV, Carbon: Chemistry of Fullerenes. C60, higher fullerenes, nanotubes. MO diagram of C60, basic principles of fullerene chemistry, cycloaddition, reactions with nucleophiles, reactions with reducing agents, host-guest complexation, polymerization. (6) Main Group V, Nitrogen: Nitrogen fixation and dinitrogen complexes. Introduction into nitrogen fixation, main routes of preparation of N2-complexes, coordination modes of N2 to TM centres, examples of complexes, reactions of coordinated N2. (7) Main Group V, Phosphorus: Phosphines. Introduction, types of phosphines, preparation of phosphines, properties and reactions of phosphines, PH3 and phosphines as ligands, phosphine complexes of transition metals. 8. Main Group V, EH3 compounds (E = As, Sb, Bi) and their organic derivatives. Preparation of EH3, comparison of properties of EH3, chemical properties of arsine, organoelement(III) compounds of As, Sb, Bi; ER3 as ligands.

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