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
收藏
页码：112 / 120
页数：9
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