Theory of the kinetic isotope effect in proton transfer reactions in a polar medium

Abstract

A theory of the hydrogen kinetic isotope effect (KIE) is presented. It is based on the quantum-mechanical theory of the elementary act of chemical reactions in polar media. The theory takes into account both the non-adiabatic and adiabatic ways of proton (deuteron) transitions between various vibrational energy levels and possible unharmonicity of the proton vibrations. The theory describes the dependence of the KIE on various characteristics of the reactants and the medium. Simplified equations for the KIE are presented.