A MODEL FOR THE INTERACTION BETWEEN BETA-CYCLODEXTRIN AND SOME ACRYLIC ESTERS

被引：20

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 | 1995年 / 245卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)01033-6

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 between beta-cyclodextrin and some acrylic esters is determined on the basis of semi-empirical potentials including Lennard-Jones, electrostatic and hydrogen bond contributions. The interaction energy is calculated using the 'rigid molecule approximation of the molecular mechanics approach. A study of the potential energy experienced by the acrylic esters inside and beside the cavity allows us to determine the evolution (position and orientation) of molecules until they form inclusion complexes. There is a correlation between the increase in interaction energy and the hydrophobicity of the alkyl group in the esters, in agreement with experimental findings.

引用

页码：335 / 342

页数：8

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