Prediction of aqueous solvation free energies from properties of solute molecular surface electrostatic potentials

被引：68

作者：

Murray, JS ^{[1
]}

Abu-Awwad, F ^{[1
]}

Politzer, P ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 12期

关键词：

D O I：

10.1021/jp984271w

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：

It is shown that aqueous solvation free energies, Delta G(sol), can be expressed quantitatively in terms of properties of the molecular surface electrostatic potentials of the solutes. The latter are obtained computationally by the B3P86/6-31+G** density functional procedure. Regression analyses and an experimental database encompassing 50 solutes of various types are used to obtain an analytical representation of Delta G(sol) which reproduces the experimental values with a standard deviation of 1.57 kJ/mol and an average absolute deviation of 1.14 kJ/mol.

引用

页码：1853 / 1856

页数：4

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