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

作　　者：Zuo Yin YANG Xiu Li WANG Ju WANG Jing Chang ZHANG Wei Liang CAO 

机构地区：[1]The Key Laboratory of Science and Technology of Controllable Chemical Reactions Ministry of Education, Faculty of Science, Beijing University of Chemical Technology, Beijing 100029

出　　处：《Chinese Chemical Letters》2005年第10期1417-1420,共4页中国化学快报（英文版）

基　　金：This work was supported by the Special Research Fund for the Doctoral Program of Higher Education(20040010008);the Scientific Research Fund of Beijing University of Chemical Technology(QN0411).

摘　　要：The conversion process from bicyclo[4.1.0]heptatriene （BCT） to 1,2,4,6-cycloheptatetraene （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.The conversion process from bicyclo[4.1.0]heptatriene （BCT） to 1,2,4,6-cycloheptatetraene （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.

关 键 词：Cycloheptatetraene bicyclo[4.1.0] heptatriene molecular container rearrangement. 

分 类 号：O632.12[理学—高分子化学]