Molecular modelling study of beta-cyclodextrin inclusion complexes

被引：43

作者：

Alvira, E ^{[1
]}

Mayoral, JA ^{[1
]}

Garcia, JI ^{[1
]}

机构：

[1] UNIV ZARAGOZA,FAC CIENCIAS,INST CIENCIA MAT ARAGON,E-50009 ZARAGOZA,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 271卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(97)00451-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 interaction energy between beta-CD and some different molecules is determined using a simple pairwise-additive Lennard-Jones potential and the 'rigid molecule approximation' of the molecular mechanics approach. A comparative study of the potential energy experienced by the molecules allows us to examine the influence of size, structure and composition of the guest molecule in inclusion complex formation. The decisive factors determining the interaction potential are composition for small guest molecules and shape for large ones.

引用

页码：178 / 184

页数：7

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