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On the performance of continuum solvation models for the solvation energy of small anions
Technical University of Denmark.ORCID iD: 0000-0002-1553-4027
Technical University of Denmark.
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2006 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 25, no 1, p. 45-47Article in journal (Refereed) Published
Abstract [en]

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 energiesof 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.

Place, publisher, year, edition, pages
2006. Vol. 25, no 1, p. 45-47
Keywords [en]
Electrostatics, Free energy, Negative ions, Olefins, Reliability theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-48884DOI: 10.1021/om0508278ISI: 000234301500008OAI: oai:DiVA.org:kth-48884DiVA, id: diva2:488410
Note
QC 20120202Available from: 2012-02-01 Created: 2011-11-23 Last updated: 2017-12-08Bibliographically approved

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Ahlquist, Mårten

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