物理化学学报 >> 1999, Vol. 15 >> Issue (02): 186-189.doi: 10.3866/PKU.WHXB19990218

研究简报 上一篇    下一篇

邻乙酰基环酮热分解反应的理论研究

洪三国, 彭以元, 朱时来, 王甡   

  1. 江西师范大学化学系,南昌 330027
  • 收稿日期:1998-03-11 修回日期:1998-05-28 发布日期:1999-02-15
  • 通讯作者: 洪三国

Theoretical Study on the Thermolyses of ο-acetylcyclopentanone and ο-acetylcyclohexanone

Hong San-Guo, Peng Yi-Yuan, Zhu Shi-Lai, Wang Shen   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1998-03-11 Revised:1998-05-28 Published:1999-02-15
  • Contact: Hong San-Guo

关键词: 邻乙酰基环戊酮, 邻乙酰基环已酮, 热分解, 过渡态, PM3方法

Abstract:

 PM3 SCF calculations have been carried out to study the thermolyses of o-acetylcycolpentanone and o-acetylcyclohexanone. The results obtained show that these two com-pounds are thermally decomposed into products through an unimolecular elimination involving six-center cyclic transition state, and these two thermolyses are caused by the migration of positive charged β-H.

Key words: ο-acetylcyclopentanone, ο-acetylcyclohexanone, Thermolysis, Traisition state, PM3 method