Dynamic structure of inclusion complexes of monodeoxycalix[4]arene with small organic guests in solution

被引：6

作者：

Iwamoto, H

Hirakata, M

Usui, S

Haino, T

Fukazawa, Y ^{[1
]}

机构：

[1] Hiroshima Univ, Grad Sch Sci, Dept Chem, Higashihiroshima 7398526, Japan

[2] Hiroshima Int Univ, Fac Hlth Sci, Dept Clin Radiol, Hiroshima 7240695, Japan

来源：

TETRAHEDRON LETTERS | 2002年 / 43卷 / 01期

关键词：

dynamic structure; calix[4]arene; molecular dynamics; chemical shift simulation;

D O I：

10.1016/S0040-4039(01)02062-7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Structure elucidation of the inclusion complexes of monodeoxycalix[4]arene with small organic guests was carried out by X-ray crystallographic analysis and molecular dynamic simulation. Although the guest moves rapidly in the host cavity, the time averaged structure resembles the one obtained by the X-ray crystallography. Chemical shift simulation succeeded to reproduce the observed complexation induced shift. (C) 2001 Elsevier Science Ltd. All rights reserved.

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页码：85 / 87

页数：3

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