Molecular mechanics study of the inclusion complexes of 2-methyl naphthoate with alpha- and beta-cyclodextrins

被引：49

作者：

Madrid, JM

Pozuelo, J

Mendicuti, F

Mattice, WL

机构：

[1] UNIV AKRON, INST POLYMER SCI, AKRON, OH 44325 USA

[2] UNIV ALCALA DE HENARES, DEPT QUIM FIS, E-28871 ALCALA DE HENARES, MADRID, SPAIN

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 1997年 / 193卷 / 01期

基金：

美国国家科学基金会;

关键词：

cyclodextrins; inclusion complexes;

D O I：

10.1006/jcis.1997.5061

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：

Molecular mechanics calculations were employed to study the inclusion of 2-methyl naphthoate in alpha- and beta-cyclodextrin in vacuo and in the presence of water as a solvent. The driving forces for complexation are dominated by nonbonded van der Waals host:guest interactions in both environments. The 2-methyl naphthoate penetrates completely into the cavity of beta-cyclodextrin, but there is only partial penetration by the same molecule into the smaller cavity of alpha-cyclodextrin. (C) 1997 Academic Press.

引用

页码：112 / 120

页数：9

共 56 条

[41] STRUCTURAL BASIS FOR ENANTIOMERIC RESOLUTION OF PSEUDOEPHEDRINE AND THE FAILURE TO RESOLVE EPHEDRINE BY USING BETA-CYCLODEXTRIN MOBILE PHASES [J].