Density functional studies on the solvation free energy of the proton in methanol

被引：3

作者：

Hwang, S ^{[1
]}

Chung, DS ^{[1
]}

机构：

[1] Seoul Natl Univ, Sch Chem, Seoul 151747, South Korea

来源：

CHEMISTRY LETTERS | 2002年 / 12期

关键词：

D O I：

10.1246/cl.2002.1220

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The proton solvation free energy in methanol was calculated by B3LYP flavor of density functional calculations with the Poisson-Boltzmann solvation model. Solvents were taken into account in a hybrid manner, i.e., one to five molecules of methanol were explicitly considered while other solvent molecules were represented with an implicit solvation model.

引用

页码：1220 / 1221

页数：2

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