Theoretical Study on the Addition Reactions of Benzaldoximes with Propene  

作　　者：Guo Ping LI Wei Ren XU Xian Jie LIN Cheng Bu LIU 

机构地区：[1]Institute of Theoretical Chemistry, Shandong University, Jinan 250100 [2]Tianjin Institute of Pharmaceutical Research, Tianjin 300193

出　　处：《Chinese Chemical Letters》2006年第3期423-426,共4页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.20373033).

摘　　要：The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^＊ level. The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon. Both products Z and E nitrones have dipolar charge distributions and activities. Z isomer is more favorable in the reaction due to the barrier is lower.The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^＊ level. The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon. Both products Z and E nitrones have dipolar charge distributions and activities. Z isomer is more favorable in the reaction due to the barrier is lower.

关 键 词：Z -Benzaldoxime E-benzaldoxime Michael addition reaction. 

分 类 号：O623.542[理学—有机化学]