Volume 106, 2010

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.

Supplementary files

Article information

Article type
Review Article
First published
25 May 2010

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2010,106, 211-258

Predicting solvation energies for kinetic modeling

A. Jalan, R. W. Ashcraft, R. H. West and W. H. Green, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2010, 106, 211 DOI: 10.1039/B811056P

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