Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches

Abstract

A comparative description of two different hybrid solvation models is presented, both of them describe the solute at quantum-mechanical level while the solvent is treated either through a polarizable molecular mechanics force field or as a polarizable continuum dielectric. The theoretical framework of the two methods is analyzed in terms of common features as well as of eventual differences. An application to the study of solvent effects on NMR properties of solvated molecular systems is used to analyze the relative performances as well as to underline the differences in the corresponding descriptions.