Theoretical Study on the Bicyclo[4.1.0]heptatriene Rearrangement in a Molecular Container

被引：0
作者：
Zuo Yin YANG
机构：
来源：
ChineseChemicalLetters | 2005年 / 10期
关键词：
Cycloheptatetraene; bicyclo[4.1.0] heptatriene; molecular container; rearrangement;
D O I：
暂无
中图分类号：
O621.25 [];
学科分类号：
070303 ; 081704 ;
摘要：
The conversion process from bicyclo[4.1.0]heptatriene (BCT) to 1,2,4,6-cycloheptate- traene (CHTE) within a molecular container was studied with AM1 method, and single point energies for all stationary points were evaluated by B3LYP and HF methods. The conversion potential barrier for the encapsulation complex became smooth when compared with that for the rearrangement in free state. The influences of the inner phase of the molecular container on the conversion process were discussed.
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页码：1417 / 1420
页数：4
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