Solvation of monovalent anions in formamide and methanol:: Parameterization of the IEF-PCM model

被引：8

作者：

Boees, Elvis S. ^{[1
]}

Bernardi, Edson ^{[1
]}

Stassen, Hubert ^{[1
]}

Goncalves, Paulo F. B. ^{[2
]}

机构：

[1] Univ Fed Rio Grande do Sul, Inst Quim, Grp Quim Teor, BR-91540000 Porto Alegre, RS, Brazil

[2] Ctr Univ La Salle, BR-92010000 Canoas, RS, Brazil

来源：

CHEMICAL PHYSICS | 2008年 / 344卷 / 1-2期

关键词：

free energy of solvation; polarizable continuum model; formamide; methanol;

D O I：

10.1016/j.chemphys.2007.12.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The thermodynamics of solvation for a series of monovalent anions in formamide and methanol has been studied using the polarizable continuum model (PCM). The parameterization of this continuum model was guided by molecular dynamics simulations. The parameterized PCM model predicts the Gibbs free energies of solvation for 13 anions in formamide and 16 anions in methanol in very good agreement with experimental data. Two sets of atomic radii were tested in the definition of the solute cavities in the PCM and their performances are evaluated and discussed. Mean absolute deviations of the calculated free energies of solvation from the experimental values are in the range of 1.3-2.1 kcal/mol. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：101 / 113

页数：13

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