物理化学学报 >> 1995, Vol. 11 >> Issue (04): 297-301.doi: 10.3866/PKU.WHXB19950403

研究论文 上一篇    下一篇

苯并二氢吡喃热分解反应的量子化学研究

洪三国   

  1. 江西师范大学化学系|南昌 330027
  • 收稿日期:1994-02-03 修回日期:1994-04-13 发布日期:1995-04-15
  • 通讯作者: 洪三国

Quantum Chemical Study of the Thermolysis of Chroman

Hong San-Guo   

  1. Deprtment of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1994-02-03 Revised:1994-04-13 Published:1995-04-15
  • Contact: Hong San-Guo

PDF

2646

赞

摘要：

用AM1方法（采用非限制的哈特利－福克UHF计算）研究了苯并二氢吡喃的热分解反应。研究表明，目标反应可按两条竞争的自由基路径进行。

关键词: 苯并二氢吡喃, 热分解, 过渡态

Abstract:

The AM1 method has been used to study the thermolysis of chroman. The results obtained by the UHF calculations show that this thermolysis proceeds to products through two routes involving two steps, and the activation energies of the rate-determining steps of the route (Ⅰ) as well as route (Ⅱ) are 165.402 and 198.355 kJ•mol-1, respectively.

Key words: Chroman, Thermolysis, Transition state