Objective
The project is aimed at a development of the mechanistic and dynamical theory of proton transfer (PT) reactions in polar solvents, a problem which is extremely important for chemical and biological applications. A theoretical modeling of a PT process represents a unique variety of different techniques in modern chemical theory, such as high precision quantum-chemical calculations, molecular dynamics simulation and quantum statistical theory of chemical reactions. The project joins specialists in all of these research areas. It includes both an elaboration of new theoretical and computational approaches in the field of the theory of chemical reactions proceeding in polar media and their application to studies of real chemically interesting systems.
The investigation will be performed for a general PT reaction centre A...H...B where A and B represent carbon, nitrogen or oxygen heavy atoms terminating relevant molecular fragments. For PT processes in these systems free energy surfaces will be computed and dynamical evolution between reactant and product states will be studied with an explicit account of solvent effects. The resulting kinetic information in the form of PT rate constants will be tested in order to extract general qualitative trends in a PT reactivity.
Topic(s)
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54506 Vandoeuvre les Nancy
France