Photo-induced acid-base chemistry in solution - excited state phenol reaction dynamics in water
FP4 — Training and Mobility of Researchers
- Duration
- 1997-06-16 → 1999-06-15
- EU contribution
- —
- Participants
- 2
- Scheme
- RGI
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Project objective
I propose to theoretically calculate the mechanism and reaction rate of the acid base proton transfer reaction of electronically excited phenol, PhOH*, in liquid water solvent: PhOH* + H20 > PhO-* + H30+ by a novel combination of quantum chemical electronic structure calculations and molecular dynamics computer simulations. The goal of the proposed calculations is to provide the first dynamical picture of an excited state proton transfer reaction in solution, an important and fundamental process which is not understood at the molecular level. The project will be carried out in the theoretical group of Dr. Ph. Millie (Saclay), who is an expert in excited state electronic structure and intermolecular interaction calculations. Dr J.T. Hynes (Colorado; CNRS Adjoint Director of Research (Saclay)), an authority on proton transfer reactions in solution, will also advise on the calculations. Femtosecond experiments on this system will be carried out by Dr T-H. Tran-Thi's team (Saclay). Training content (objective, benefit and expected impact) The project will train me in important new techniques (Molecular dynamics) and especially also train me to combine my existing expertise to realistically model chemical reaction in solution, an important new research area in which i wish to focus in the future. Links with industry / industrial relevance (22)
Original text from CORDIS.
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