MM2 CALCULATIONS ON CYCLODEXTRINS - MULTIMODAL INCLUSION COMPLEXES

被引：47

作者：

PEREZ, F ^{[1
]}

JAIME, C ^{[1
]}

SANCHEZRUIZ, X ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,FAC CIENCIES,DEPT QUIM,E-08193 BARCELONA,SPAIN

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1995年 / 60卷 / 12期

关键词：

D O I：

10.1021/jo00117a040

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The properties of cyclodextrin multimodal inclusion complexes were correctly reproduced by MM2-(85) calculations. In spite of the two largest inherent limitations (use of a model and absence of solvent), the method used allows for the correct determination of the complex geometry not only within totally different molecules but also when the differences in the complexes are subtle as a consequence of being produced by the complexation of enantiomeric forms.

引用

页码：3840 / 3845

页数：6

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