Conformational analysis of copper(II) 1,4,8,11-tetraazacyclotetradecane macrocyclic systems

被引：41

作者：

Bakaj, M ^{[1
]}

Zimmer, M ^{[1
]}

机构：

[1] Connecticut Coll, Dept Chem, New London, CT 06320 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 508卷 / 1-3期

关键词：

macrocyclic complexes; Meso isomers; Rac isomers; cluster analysis; molecular modeling; Cambridge structural database; conformational searching;

D O I：

10.1016/S0022-2860(99)00032-0

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：

A search of the Cambridge Structure Database for all copper (II) complexes with a 1,4,8,11-tetraazacyclotetradecane backbone was conducted. Eighty nine crystal structures were found which were analyzed using an agglomerative, hierarchical, single-link cluster analysis method. The cluster analysis effectively separated the different conformations and configurations of the macrocyclic complexes. Molecular mechanics was used to establish the effect of macrocyclic substituents on the conformations and configurations adopted by the copper(II) macrocyclic complexes. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：59 / 72

页数：14

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