Chapter 2 - Dielectric continuum solvation models and COSMO

Abstract

This chapter provides an overview of the dielectric continuum solvation models and the COSMO. The Onsager model for the solvation energy of dipolar molecules is used for estimation of solvation energies of dipolar molecules and for models of solvatochromic effects. The results of the SCRF models depend strongly on the radius RX used for the definition of the spherical interface between the solute and the solvent. Most GB models suffer from the approximation of the solute charge distribution being represented by atomic partial charges in order to keep the number of adjusted parameters within a reasonable range. A common feature of almost all molecular-shaped cavity models is the need to define the cavity by some distance criteria. This is mostly done by element- or atom-type-specific radii. This chapter also discusses the apparent surface charge models in detail. Concepts of conductor-like screening model (COSMO) are discussed. The chapter also elaborates the basic concepts related to cavity construction and derivatives.