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

doi:10.1021/om0508278

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 journal › Article › peer-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 language	English
Pages (from-to)	45-47
Number of pages	3
Journal	Organometallics
Volume	25
Issue number	1
DOIs	https://doi.org/10.1021/om0508278
State	Published - 2 Jan 2006
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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AU - Tanner, David

AU - Norrby, Per Ola

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AB - 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.

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

Abstract

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