摘要
采用ＭＮＤＯ方法对乙腈异构化成进行研究，得到了互变异构反应途径及其过渡态的几何构型。从理论上论证了这种反应的可行性。
MNDO method has been employed respectively to investigate reaction pathway and to opti-mize structure of transition state for the isomerism of acetonitrile and 1-azirine.The possibility of this iso-merism has been shown by theory.
出处
《合成化学》
CAS
CSCD
1995年第3期235-238,共4页
Chinese Journal of Synthetic Chemistry
关键词
乙腈
异构化
MNDO方法
过渡态
反应途径
Acetonitrile,Isomerism,MNDO method,Reaction pathway,Transition state.
