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Volume 106, 2010
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Predicting solvation energies for kinetic modeling

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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.

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The article was first published on 25 May 2010

Article type: Review Article
DOI: 10.1039/B811056P
Citation: Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2010,106, 211-258
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    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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