Predicting solvation energies for kinetic modeling

Abstract

Ab initio and empirical methods for predicting solvation energies are reviewed, focusing on the challenge of predicting the solvation energies of reactive low-concentration species (and transition states) needed for kinetic models. Several rather different approaches are being pursued with success, but none of the purely a priori methods have yet achieved the accuracy needed to quantitatively predict solution-phase kinetics. Empirical methods are quite accurate at predicting the variation of a molecule’s solvation energy with changes in solvent. Some a priori approaches based on these empirical methods are discussed. Several effects which are poorly-predicted by existing a priori methods and need further work are highlighted.