Solvent effect on Δlog Ks of between K+ and Na+ ion to 18-crown-6:: a Monte Carlo simulation study

被引：12

作者：

Kim, HS ^{[1
]}

机构：

[1] Ulsan Coll, Dept Environm Ind Chem, Ulsan 680749, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 346卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00954-X

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 solvent effects on the relative free energies of binding of K+ and Na+ ion to 18-crown-6 and Delta log K-s (the difference of stability constant of binding) have been investigated by a Monte Carlo simulation of statistical perturbation theory (SPT) in several solvents. Comparing the relative free energies of binding of K+ and Na+ ion to 18-crown-6, in H2O (TIP3P) and CH3OH of this study with molecular dynamic simulation and experimental works, there is a good agreement among the studies. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：135 / 141

页数：7

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