| EPSRC Reference: |
GR/M92089/01 |
| Title: |
COMPUTATIONAL STUDY OF SPIN-FORBIDDEN PROCESSES IN TRANSITION METAL CHEMISTRY |
| Principal Investigator: |
Harvey, Professor JN |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
26 October 1999 |
Ends: |
25 October 2002 |
Value (£): |
30,423
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The project will involve using computational ab initio chemistry to rationalise and predict reaction mechanisms, and rates, for transition metal-containing systems. Specifically, reactions in which a change in the electronic spin is an integral part of the mechanism, which have not been adequately described in the previous work, will targeted. Reactions of relevance to catalysis as well as to biochemistry will be studied. As well as standard ad initio computations, the work will use and further develop an algorithm I have developed to locate the minimum energy crossing points (MECPs) between potential energy surfaces. This algorithm has proven successful for the study of small systems and is expected to be particularly suitable for use with the large molecular systems I intend to study. Rate constants for the spin-forbidden reactions will be predicted using non-adiabatic formulations of RRKM theory, the code and theory for which will be developed as part of the project.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.bris.ac.uk |