Molecular Insights on Solvent Effects in Organic Reactions as Obtained through Computational Chemistry Tools

Abstract

Molecular understanding of the role of protic solvents in a gamut of organic transformations can be developed using density functional and ab initio computational studies focused on the reaction mechanism. Inclusion of explicit solvent molecules in the vital TSs has been proven to be valuable toward improving the energetic estimates of organocatalytic as well as transition-metal-catalyzed organic reactions. Herein, we provide an overview of the importance of an explicit–implicit solvation model using a number of interesting examples.