Theoretical Study on the Addition Reactions of Benzaldoximes with Propene

查看全文 作　　者：Guo Ping [1]LI;Wei Ren [1,2]XU;Xian Jie [1]LIN;Cheng Bu [1]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》索引2006年第17卷第3期,共4页

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. 关键词：Z -苯甲醛肟 E-苯甲醛肟迈克尔加成反应丙烯异构体密度泛函理论

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Theoretical Study on the Addition Reactions of Benzaldoximes with Propene

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