Details of Grant 

EPSRC Reference:	GR/M15927/01
Title:	A UNIFIED MOLECULAR MODELLING SCHEME FOR ORGANOMETALLIC AND CLASSICAL COMPLEXES
Principal Investigator:	Deeth, Professor R
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Warwick
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 1998	Ends:	30 September 2001	Value (£):	106,384
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
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Panel History:
Summary on Grant Application Form
There is currently no unified Molecular Mechanics-based approach which can simultaneously model both organometallic and classical co-ordination compounds. Current approached demand separate, independent force fields.In many cases, and especially in catalysis, the active species is co-ordinated by both classical and non-classical ligands. Further, there may be redox chemistry at the metal which makes its chemical classification ambiguous. To treat such systems, a single unified MM-based approach is required which can be applied across the whole TM series. This proposal describes an extension of the unique LE/MM approach developed in this laboratory to provide the first scheme designed to model the metal centres of any complex and thereby provide a new way to model catalytic processes which mix elements of classical co-ordination and organometallic chemistries.
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Organisation Website:	http://www.warwick.ac.uk