QM/MM Calculations on Selectivity in Homogeneous Catalysis

Abstract

The application of QM/MM methods to the study of the reaction mechanisms involved in chemo-, regio-, and enantio-selective processes has been a very productive area of research in the last two decades. This review summarizes basic general ideas in both QM/MM methods and the computational study of selectivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenation, rhodium-catalyzed hydroformylation, and copper-catalyzed cyclopropanation.