On the performance of continuum solvation models for the solvation energy of small anions
2006 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 25, no 1, 45-47 p.Article in journal (Refereed) Published
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, 45-47 p.
Electrostatics, Free energy, Negative ions, Olefins, Reliability theory
IdentifiersURN: urn:nbn:se:kth:diva-48884DOI: 10.1021/om0508278ISI: 000234301500008OAI: oai:DiVA.org:kth-48884DiVA: diva2:488410
QC 201202022012-02-012011-11-232012-02-02Bibliographically approved