物理化学学报 >> 1996, Vol. 12 >> Issue (02): 119-123.doi: 10.3866/PKU.WHXB19960206

研究论文 上一篇    下一篇

SCRCR'CO重排反应的量子化学研究

李永红,洪三国   

  1. 江西师范大学化学系,南昌 330027
  • 收稿日期:1995-04-08 修回日期:1995-07-18 发布日期:1996-02-15
  • 通讯作者: 洪三国

Quantum Chemical Study on the Rearrangements of SCRCR'CO

Li Yong-Hong,Hong San-Guo   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1995-04-08 Revised:1995-07-18 Published:1996-02-15
  • Contact: Hong San-Guo

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.

关键词: 重排反应, 过渡态, 反应途径

Abstract:

MINDO/3 MO method has been used to study on the rearrangements of SCRCR′CO. The results obtained show that the rearrangement reaction has lower activation energy when R is an election rich migrating group, and phenyl group can decrease the activation energy of this reaction.

 

Key words: Rearrangement reaction, Transition state, Reaction pathway