Theoretical studies of insertion reactions of singlet germylene into aryl C-C1 bond of 1-chlorobenzene  

作　　者：Chuan Lu Wan Yong Ma Yu Zhen Fang Jian Hua Zhou 

机构地区：[1]School of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250353, China

出　　处：《Chinese Chemical Letters》2009年第3期374-377,共4页中国化学快报（英文版）

基　　金：the Natural Science Foundation of Shandong Province(No.Y2006B420) for financial support for this work.

摘　　要：The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory. Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/ 6-311＋G （d, p） level of the theory. The results show that, the smaller the AEsT of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-Cl bond of 1- chorobenzene.The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory. Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/ 6-311＋G （d, p） level of the theory. The results show that, the smaller the AEsT of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-Cl bond of 1- chorobenzene.

关 键 词：GERMYLENE Insertion reactions Density functional theory 1-Chorobenzene 

分 类 号：O623.423[理学—有机化学] O621.146[理学—化学]