Department of Chemistry, Unit Catalogue 2007/08 |
CH40131 Advanced structural and theoretical methods |
| Credits: 6 |
| Level: Masters |
| Semester: 1 |
| Assessment: EX100 |
| Requisites: |
| Before taking this unit you must take CH20013 and take CH20015 and take CH20016 |
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Aims: To describe and give examples of some modern techniques for investigating the structure of a range of inorganic molecules. To introduce the principles and some applications of Statistical Thermodynamics.
Learning Outcomes: After studying the Unit, students should be able to: * Describe the physical basis, limitations and information available from a range of structural methods such as X-Ray crystallography, NMR, NQR and Mossbaurer Spectroscopies. * Solve a range of problems by critically assessing numerical and spectroscopic information * Use basic statistical thermodynamic techniques to derive bulk properties of compounds from theoretical or spectroscopic data * Critically assess the reliability of statistical approaches under different conditions * Solve problems using the techniques introduced including the application of techniques to unseen situations. Skills: Problem solving (T, F, A), Scientific writing (F, A), Independent working (F), Group working (F). Content: Brief introduction to crystallography. Crystal systems and lattices. Unit cells. Periodicity in lattices. Space group diagrams. Data collection procedures and solving crystal structures. Atomic scattering factors and structure factors. R factors. Revision of basic principles of NMR spectroscopy. Chemical shift, scalar coupling and structural elucidation using NMR. Variable temperature and 2-D NMR. NMR of paramagnetic compounds. Quadrupolar nuclei, relaxation and linewidths. Description of energy partition, the Boltzmann Distribution Law, and quantum statistics. Derivation of partition functions, their use to calculate properties and comparison with experimental techniques. Evaluation of equilibrium and rate constants. Statistical thermodynamics of solids. Comparison of heat capacities of real materials with Debye and Einstein models. |