| EPSRC Reference: |
GR/M40851/01 |
| Title: |
COMPUTATIONAL EXPLORATION OF MECHANISTIC BORDERLINES FOR REACTIONS IN SOLUTION |
| Principal Investigator: |
Williams, Professor I |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Bath |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 1999 |
Ends: |
28 February 2001 |
Value (£): |
96,485
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Application of combined quantum/classical theoretical methods with discrete solvation to model solvolysis and nucleophilic substitution of alkyl substrates in water: to characterise energetic and structural details of solvent re-organisation and ion-pairing; to elucidate how mechanistic change is dictated by changing toporgraphy of energy surfaces; to assess the viability and reactivity of the t-butyl cation in water and the nature of the exploded SN2 transition structure for methoxymethyl substrates. Application of Bader analysis to determine the electronic structure of species along the solvolytic reaction path, especially the intimate ion pair and transition structures for its formation and removal. Determination of kinetic isotope effects for limiting SN1 and SN2 mechanisms to provide a theoretical framework for interpretation of experimental results. Critical review of previous mechanistic hyptheses in the light of results of computer simulations involving discrete representation of solvent molecules.
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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 |