| EPSRC Reference: |
GR/K83052/01 |
| Title: |
QM/MM MODELLING OF CATALYTIC ASYMMETRIC INDUCTION IN DIALKYLZINC ALDEHYDE ALKYLATION. |
| Principal Investigator: |
Williams, Professor I |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Bath |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 1996 |
Ends: |
31 March 1998 |
Value (£): |
74,140
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Summary on Grant Application Form |
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User-friendly tools for transition-structure location and characterisation using flexible QM/MM hybrid techniques will be implemented, allowing combination of a suitable choice of ab initio quantum-mechanical method (to describe the reaction core of a system) with a suitable choice of molecular-mechanical method (to describe the steric and electrostatic environment around the reacting core). These techniques will be applied to computational modelling of (a) the catalytic mechanism of, and (b) the factors responsible for enantioselectivity in, aldehyde alkylation by chiral complexes of dialkylzinc, a reaction of considerable synthetic interest. Having first established viable and reliable modelling procedures, determined the identity of the rate-determining transition structure, and rationalised experimental enantioselectivities for arrange of structural variation within the system, we will apply the methods to design of new catalysts and prediction of their enantioselectivities.
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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.bath.ac.uk |