Density Functional Theory Study on the Addition Reactions of 4-methyl-benzaldoximes with Propene  

作　　者：张健[1] 马金广[2] 

机构地区：[1]青岛科技大学 [2]滨州学院

出　　处：《科技信息》2009年第26期I0168-I0169,共2页Science & Technology Information

摘　　要：The Michael addition reactions of Z and E 4-methyl-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 4-methyl-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：偶极电荷 甲基丙烯 氢原子氧 物理过程 

分 类 号：O4-4[理学—物理]