Solvent reorganization contributions in solute transfer thermodynamics: inferences from the solvent equation of state.
Solvation enthalpies of simple solutes contain contributions from (1) solute-solvent interactions and (2) solute-induced modifications of solvent-solvent interactions (solvent reorganization). It has recently been suggested in the literature that these contributions can, under certain conditions, be estimated with additional experimental data on thermodynamic response functions of the pure solvent (coefficient of thermal expansion, isothermal compressibility) and the solute solvation volume. We analyze and discuss these conditions based on computer simulations of a series of polar and nonpolar solutes in a polar and nonpolar liquid solvent.
Peter
Christine
C
Max-Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany.
van der Vegt
Nico F A
NF