BETA-CYCLODEXTRIN INCLUSION COMPLEX WITH ADAMANTANE INTERMOLECULAR H-1(H-1) NOE DETERMINATIONS AND MOLECULAR MECHANICS CALCULATIONS

被引：46

作者：

JAIME, C

REDONDO, J

SANCHEZFERRANDO, F

VIRGILI, A

机构：

[1] Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 248卷 / 3-4期

关键词：

D O I：

10.1016/0022-2860(91)80039-7

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：

NOE experiments on the beta-cyclodextrin (CD)/adamantane complex unequivocally demonstrate that the guest is inside the host cavity. Molecular mechanics calculations indicate the absence of preference by the guest for one single orientation. The host/guest supermolecule has been fully optimized and results show that adamantane is in the narrower half of the beta-CD torus.

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页码：317 / 329

页数：13

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