摘要
用MINDO／3方法研究SCRCR′CO的热重排反应的机理，给出了活化能和IRC途径，讨论了活化能与取代基R′和迁移基R的性质之间的内在联系．
MINDO/3 MO method has been used to study on the rearrangements of SCRCR'CO. The results obtained show that the reaxrangement reaction has lower acti vation energy when R is an election rich Angrating grouP,and phenyl group can decrease the activation energy of this reaction.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第2期119-123,共5页
Acta Physico-Chimica Sinica
基金
江西省自然科学基金
