Molecular shuttles. A computational study (MM and MD) on the translational isomerism in some [2]rotaxanes

被引：34

作者：

Grabuleda, X ^{[1
]}

Jaime, C ^{[1
]}

机构：

[1] Univ Autonoma Barcelona, Dept Quim, E-08193 Bellaterra, Barcelona, Spain

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1998年 / 63卷 / 26期

关键词：

D O I：

10.1021/jo980400t

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.

引用

页码：9635 / 9643

页数：9

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