Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

被引：7

作者：

Zhang, KC ^{[1
]}

Liu, L ^{[1
]}

Mu, TW ^{[1
]}

Guo, QX ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China

来源：

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2001年 / 40卷 / 03期

基金：

中国国家自然科学基金;

关键词：

inclusion complexation; cyclobis(paraquat-p-phenylene); tetrathiafulvatenes; molecular devices; ab initio;

D O I：

10.1023/A:1011807128237

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

PM3, HF/3-21 g*, and B3LYP/6-31 g* calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initio methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended pi -surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.

引用

页码：189 / 191

页数：3

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