The Solvent Effect: Recent Developments

Abstract

The study of the solvent effect by actual quantum-mechanical computations was practically impossible for many years: neither the methods of quantum chemistry, nor the computational possibilities were apt to deal with the problems involved, if only because of their dimensions. The situation has entirely changed very recently due to the considerable developments of the methodology stimulated by the new computational facilities: it is now possible to treat non-empirically,with a reasonable accuracy,relatively large complex systems. The explicit incorporation of the solvent into quantum chemical computations was a logical development in this evolution and major steps in this direction have indeed been taken in the last few years. From the outset, these advances have followed two different strategies resulting in two different methodologies : one of them proceeds in the “traditional” way of dealing with the solvation problem, trying to account for the bulk effect of the medium surrounding a solute molecule by the use of a “continuum” model essentially based on the ideas of Born, Kirkwood, and Onsager,inserted into a quantum mechanical framework.