物理化学学报 >> 1994, Vol. 10 >> Issue (05): 424-427.doi: 10.3866/PKU.WHXB19940510

研究论文 上一篇    下一篇

乙酰丙酮热分解反应的理论研究

洪三国, 王甡   

  1. 江西师范大学化学系，南昌 330027
  • 收稿日期:1992-11-03 修回日期:1993-01-20 发布日期:1994-05-15
  • 通讯作者: 洪三国

The Theoretical Study of the Thermolysis of Acetylacetone

Hong San-Guo, Wang Shen   

  1. Department of Chemistry, Jiangxi Normal University, Nanchang 330027
  • Received:1992-11-03 Revised:1993-01-20 Published:1994-05-15
  • Contact: Hong San-Guo

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摘要：

用MINDO/3方法研究了乙酰丙酮的热分解反应，研究结果表明，醇式构型比酮式构型稳定；具有最低能垒的两个反应通道──反应(1)和(2)的活化位垒分别为210.250和225.501 kJ·mol~(-1)．

关键词: 乙酰丙酮, 热分解, MINDO/3方法, 内禀反应坐标

Abstract:

The thermal decomposition of acetylacetone has heen studied with MINDO/3 MO theory. The results obtained show that the enol forms are more stable than the tone forms; the activation energies of the reaction (1) and (2) are 210.250 and 225.501 kJ·mol~(-1), respectively.

Key words: Acetylacetone, Thermolysis, MINDO/3 method, IRC pathway