MChem Chemistry

Pre-requisite units: CHEM10101, CHEM10212, CHEM10312, CHEM10412, CHEM10520, CHEM10600; CHEM20311, CHEM20411, CHEM20611, CHEM20212, CHEM20312, CHEM20412, CHEM25000; CHEM22600 (All Year 1 and Year 2 Core modules) 

The unit aims to:

The over-arching aims of these modules is to prepare students for a professional or research career in Chemistry by expanding core chemistry knowledge into advanced, research-based topics to provide a wider and deeper understanding of particular areas of chemistry.

The key aims of each of the segments are:

Solid-State Computational Chemistry – to introduce and understand computational techniques for studying structure and bonding in crystalline inorganic compounds.

Metals in Biology – to introduce students to the contribution of metal ions in biology and medicine, providing a context for coordination chemistry beyond the laboratory and textbooks

Biocatalysis by Organic Cofactors – to introduce students to organic (bio)chemistry as catalysed by organic cofactors, exploring the link between the catalyst structure and biological function.

Advanced Separations - to develop an understanding of how the principles and methods of advanced separation science and mass spectrometry are applied in modern analytical chemistry.

Electronic Structure Theory – to equip students with a more detailed knowledge of the principles, derivations and some applications of electronic structure calculations. In general, an appreciation is cultivated for the ideas and algorithm behind practical ab initio calculations carried out by widely available computer programs (e.g. GAUSSIAN).

EPR Spectroscopy – to introduce students to electron paramagnetic resonance (EPR) spectroscopy. 

On successful completion of the course students should be able to:  

• Extend ideas from core chemistry units from years 1 and 2 to advanced topics
• Describe and explain the concepts and application of each topic
• Apply the concepts of the topic and extend these to synthesise new solutions
• Rationalise and interpret data from each topic
• Propose, and illustrate, outcomes of unseen extensions to the topic material 

Solid-State Computational Chemistry  

ILO1 - Explain the quantum mechanical basis of electronic structure theory as used in modern computational chemistry

ILO2 – Describe the electronic structure of solids and explain resultant properties of inorganic materials

ILO3 – Describe the origins and applications of Hartree-Fock theory and density functional theory

ILO4 – Discuss application of computational chemistry in inorganic chemistry research

Metals in Biology  

ILO1 - Apply prior knowledge of coordination chemistry to metal sites within biological environments  

ILO2 - Describe key biological roles of metal ions in the body

ILO3 - Illustrate the effects of elements not normally found in Nature when taken into the body  

ILO4 - Show how small structural changes at a metal centre can orchestrate molecular signal transduction

ILO5 - Evaluate the coordination sphere of metal ions within biological molecules and predict how this affects the properties of the biomolecule

ILO6 - Design experiments and small molecules capable of informing our understanding of biological processes

Biocatalysis by organic cofactors:  

ILO1 - Describe the role of organic cofactors in biocatalysis and identify various cofactors based on their structure

ILO2 - Explain how the structure of organic cofactors is tailored to the corresponding biocatalytic function

ILO3 - Evaluate the effect(s) on protein binding and/or biocatalytic function of cofactor structure modifications  

ILO4 - Rationalise the component steps in mechanisms of covalent catalysis by PLP/TPP and highlight aspects under enzyme control 
ILO5 - Rationalise the components steps in redox mechanisms catalysed by FAD/FMN/NAD(P)H and highlight aspects under enzyme control

Advanced Separations:  

ILO1 - Reflect on the challenges in determining complex multi-component systems

ILO2 - Describe the principles of advanced separation science and mass spectrometry techniques to obtain experimental measurements in the most challenging analytical tasks

ILO3 - Explain and justify the configuration and design principles of advanced instrumentation for the above techniques.

ILO4 - Evaluate the strengths and limitations of the above techniques and argue how they can be used in combination to meet analytical challenges

ILO5 - Construct appropriate analytical strategies for a variety of chemical and biological problems.

Electronic Structure Theory:

ILO1 - Understand the basic ideas behind the Hartree-Fock method.

ILO2 - Explain and apply the Hückel method.

ILO3 - Construct explicit Hamiltonians for given systems.

ILO4 - Understand the basic ideas behind Density Functional Theory.

ILO5 - Explain in detail the symbol for a Gaussian basis set.

ILO6 - Explain key mathematical formulae.

ILO7 - Describe the practical performance of H-F.

EPR Spectroscopy:  

ILO1 - Describe: the basics of the EPR experiment, the resonance condition, the effect of sample phase and orientation

ILO2 - Explain: anisotropy, single orientation spectra, powder spectra, road maps and symmetry in EPR

ILO3 - Apply: spin-Hamiltonian parameters, nuclear properties and

Solid-State Computational Chemistry (H. W.T. Morgan)

Electronic structure theory of solids – fundamentals and real material examples

Hartree-Fock theory and density functional theory

Computational methods for studying properties and reactions of solids.

Metals in Biology (L.S. Natrajan)

Bio-basics; the role of metal ions in biology and their uptake in mammalian cells

Divalent Metal Transporter; Fe in Mammals; Fe in Bacteria; and Biomineralisation

Catalytic; Structural; and Mobile Zinc  

Anticancer treatment and Metal Toxicity

Biocatalysis by Organic Cofactors (D. Leys)

Definition and overview of organic cofactors

Covalent catalysis by PLP/TPP

Redox catalysis by FAD/FMN/NAD(P)H

Molecular machines illustrated by pyruvate decarboxylase

Advanced Separations (N.P. Lockyer)

Optimisation of column chromatography

Ion Mobility (Mass) Spectrometry

Advanced Mass Spectrometry techniques and Instrumentation

Electronic Structure Theory (P.L.A. Popelier)

Explicit Hamiltonians

Variation Principle

Born-Oppenheimer approximation

LCAO

Secular equation

Hückel method

Slater determinant

Hartree-Fock (HF) SCF method

Basis sets

Gaussians: contraction, polarisation, diffuse functions

HF limit

Performance of HF

Electron Correlation

DFT

Hohenberg-Kohn theorems

Kohn-Sham SCF

Adiabatic Connection method

EPR Spectroscopy (D. Collison)

Basics of the EPR experiment, resonance condition, field versus frequency  

Isotropic spectra, the g-value, hyperfine coupling, examples of fluid solution spectra, information from hyperfine coupling  

Sample phase and orientation, g-value anisotropy, single orientation spectra, powder spectra, road maps and symmetry, electronic structure, spin density distribution, covalency

The spin triplet 

Each segment of the course will provide a minimum of 1 workshop/example class.

Lecturing staff will provide Office Hours during the course

After the exam marking has been completed students are able to view their examination scripts