A quantum-mechanical model for nucleophilic substitution reactions in methyl halides

Abstract

A quantum-mechanical model for nucleophilic substitution reactions is suggested in which the reactions are assumed to be partially adiabatic. The model takes into account the motion of both incoming and outgoing groups in the course of the reaction and the reorganization of the medium. A considerable contribution to the activation energy comes from the outersphere reorganization of the medium. The theoretical results for the activation energy and pre-exponential factor are in good agreement with the experimental data.