Reaccions de transferència i separació de càrrega

Project Details


Our purpose in this project is to study two charge transfer processes (proton and electron transfers) and a charge separation process (the Menschutkin reaction). From a theoretical point of view we will use an extensive range of methodologies that includes all the theoretic chemistry (quantum calculus for potential energy's hyperareas exploration, variational theory of the transition state, the Montecarlo method and the perturbation theory within statistical mechanics, molecular dynamics and semiclassical and quantum methods for tunnel effect introduction), on the purpose to treat problems as free entropy barriers, charge connection and weighty atoms of the system's nuclear movements, tunnel effect, kinetic isotopic effects, SN2/SET dichotomy in nucleofilic substitutions, etc. We will also study by means of an experimental way this last point (through product analysis and kinetic and pho
Effective start/end date31/05/9330/05/96


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