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Details of Grant 

EPSRC Reference: GR/L94086/01
Title: A SUPERCELL REFINEMENT TECHNIQUE FOR DISORDERED CRYSTAL STRUCTURES
Principal Investigator: Newport, Professor R
Other Investigators:
Nield, Dr V Chadwick, Professor A Wilson, Professor CC
Researcher Co-Investigators:
Project Partners:
Department: Sch of Physical Sciences
Organisation: University of Kent
Scheme: Standard Research (Pre-FEC)
Starts: 01 July 1998 Ends: 30 June 2001 Value (£): 43,419
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
We will develop a structure refinement method based on supercell techniques, which will enable us to undertake crystallographic refinements without the usual constraints of the thermal ellipsoid description of atomic displacement parameters for disorded atoms. This will allow a better description of the structure of crystals which exhibit disorder and so lead to a better understanding of the interactions involved. Development will be undertaken on simulated data from 4-methylpyridine with the molecule in a range of chosen disordered situations.The method developed will be applied to two problems for which the traditional description is clearly inadequate, allowing us to investigate its more general applicability. The systems studied will be paracetamol, in which there is very large liberation of the terminal methyl group, and benzoic acid, where the hydrogen atoms involved in the inter-molecular hydrogen bonds are disordered. In benzoic acid the new method will allow us to investigate the possibility that the traditional two site model is inadequate.The method will subsequently be suitable for refinement of a very wide range of structures from pharmaceuticals to ceramics.
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Organisation Website: http://www.kent.ac.uk