Molecular Modeling on the Complexation of Cyclobis(paraquat-p-phenylene) with Tetrathiafulvalenes

被引：0
|
作者：
Ke-Chun Zhang
Lei Liu
Ting-Wei Mu
Qing-Xiang Guo
机构：
[1] University of Science and Technology of China,Department of Chemistry
来源：
Journal of inclusion phenomena and macrocyclic chemistry | 2001年 / 40卷
关键词：
inclusion complexation; cyclobis(paraquat-p-phenylene); tetrathiafulvalenes; molecular devices;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
PM3, HF/3-21g*, and B3LYP/6-31g* 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 π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.
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页码：189 / 191
页数：2
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