Molecular modeling in homogeneous catalysis

Abstract

Molecular Modelling has become so functional that nowadays is generally utilized for the study of chemical reactivity and homogeneous catalysis. This is mainly due to both the increase in the computational power and the fact that computational chemists are now able to undertake practical studies for experimental chemists. The analysis at molecular level of the reactivity is its major advantage. This article performs a general description of the main features of molecular modelling in homogeneous catalysis.