取代硝基乙烯与二甲胺加成反应中间体结构的量子化学从头算研究

AB INITIO STUDY ON THE REACTION INTERMEDIATE ABOUT THE ADDITION OF AMINE TO SUBSTITUTED NITROETHEYLENE

在从头算（３－２１Ｇ）等级上研究了不同性质取代基存在时，取代硝基乙烯同二甲胺加成中间体的结构，指出中间体的生成与取代基对反应物分子的Ｃ＝Ｃ的活化作用有关．

Based on Ab intio calculation(3 21G) level,several intermediates of addition reaction of dimethy amine to substituted nitroethylene are studied.It is given that formation of intermediates is related to the properties of the substituents,that is,if the ethylenic bond of nitroethylene is activated by the substituent,ZW intermediate can be formed easily.