物理化学学报 >> 1995, Vol. 11 >> Issue (05): 414-418.doi: 10.3866/PKU.WHXB19950506

研究论文 上一篇    下一篇

碳酸及碳酸酯热消除反应的量子化学研究

李银玲, 洪三国, 王甡   

  1. 江西师范大学化学系|南昌 330027
  • 收稿日期:1994-06-24 修回日期:1994-08-25 发布日期:1995-05-15
  • 通讯作者: 洪三国

Quantum Chemical Study on the Thermal Eliminations of Carbonic Acid and its Esters

Li Yin-Ling, Hong San-Guo, Wang Shen   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1994-06-24 Revised:1994-08-25 Published:1995-05-15
  • Contact: Hong San-Guo

摘要:

用AM1方法研究了碳酸和碳酸酯的热消除反应.发现迁移基团R和基团R’共同制约这类吸热反应的活化能。

关键词: 热消除, 过渡态, AM1方法

Abstract:

AM1 molecular orbital method has been used to study the thermal eliminations of carbonic acid and its esters. The results obtained show that the activation energies of the thermal eliminations are determined by the group R’ and the migrating group R.

Key words: Thermal elimination, Transition state, AM1 method