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)
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences
- natural sciences mathematics applied mathematics mathematical model
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
91191 GIF SUR YVETTE
France
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