| EPSRC Reference: |
GR/S94704/01 |
| Title: |
Theoretical Study of Methods for Controlling Photochemical Reactivity: Applications to Photochemical Switches and Photostability. |
| Principal Investigator: |
Robb, Professor M A |
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| Department: |
Chemistry |
| Organisation: |
Imperial College London |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 May 2004 |
Ends: |
30 April 2007 |
Value (£): |
156,892
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Summary on Grant Application Form |
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The experimental development of pulsed femtosecond lasers opens the way to a new field of practical photochemistry through the possibility of a very specific experimental control mechanism for photochemical transformation. On the other hand theoretical studies of photochemical systems are beginning to show that an essential mechanistic feature of all photo transformations involves understanding the orientation of the reaction path coordinate relative to the (two) co-ordinates that characterise a conical intersection. This proposal is focussed on the study of this mechanistic effect. Wi aim to uncover some generalities that can be used to guide synthetic effort in making photochemical switches and stabilizers and also to suggest how the efficiency of these systems might be optimized with modern laser technology. In addition to conventional quantum chemistry we will use on on th< fly dynamics where an electronic structure computation is performed at each clock-tick of the dynamics. Since such methods require gradients we also propose development work on the RASSCF method where one can include some dynamic correlation in the CASSCF wavefunction.
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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 |
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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.imperial.ac.uk |