Solvent effects in catalysis: implementation for modelling of kinetics

Abstract

A mathematical framework is developed for analysis of solvent dependent reaction rates in the case of complex catalytic reactions by incorporating solvent permittivity into the rate expressions. The theoretical approach was used to treat several generic reaction mechanisms and address also selectivity in various catalytic reactions. Comparison with representative data for homogeneous, heterogeneous and enzymatic catalysis shows applicability of the developed equations for describing activity and selectivity to accurately account for experimental observations.