Thermochemical Analysis of the Hydration of Neutral Solutes

Abstract

The enthalpic and entropic contributions to the free energy of hydration of a series of neutral solutes are analyzed by means of continuum solvation methods based on the Miertus–Scrocco–Tomasi (MST) method. Particular attention is paid to the partitioning of the enthalpic and entropic components of the hydration free energy into its electrostatic and non-electrostatic terms. The results provide a basis to design further refinements of continuum solvation models.