Potential energy surface describing spindle rotation in a molecular turnstile

被引：1

作者：

Ipek, SG ^{[1
]}

Varnali, T ^{[1
]}

机构：

[1] Bogazici Univ, FEF Kimya, TR-80815 Bebek, Istanbul, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 468卷 / 03期

关键词：

supramolecules; PAM; molecular turnstile; semiempirical PM3 method; substituent effect;

D O I：

10.1016/S0166-1280(98)00589-2

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：

The shape of the potential energy surface which describes the spindle rotation in the phenylacetylene macrocycle 1 and the nature of the transition state through which the "turnstile" passes was studied for a series of substituents (X = H, F, Cl, CN, CH3, OCH3, CH2OCH3). Semiempirical molecular orbital calculations were carried out employing the PM3 method of program package Mopac. The shape of the macrocycle and the barrier to spindle rotation are also reported. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：201 / 207

页数：7

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