On the performance of continuum solvation models for the solvation energy of small anions

Mårten Ahlquist, Sebastian Kozuch, Sason Shaik, David Tanner, Per Ola Norrby

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The determination of continuum solvation models for the solvation energy of anions, was described. To investigate the reliability of the solvent model, a few explicit THF molecules were incorporated. A set of anions was chosen for which the experimental free energies of solvation were available for both H 2O and DMSO solutions. A major difference between the water model and the DMSO model is that the latter systematically overestimates the free energy of solvation. The full water model in Jaguar v 4.2, including also nonelectrostatic terms, gives good correlation with experimental values for energy of solvation.

Original languageEnglish
Pages (from-to)45-47
Number of pages3
JournalOrganometallics
Volume25
Issue number1
DOIs
StatePublished - 2 Jan 2006
Externally publishedYes

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