物理化学学报 >> 1994, Vol. 10 >> Issue (01): 22-25.doi: 10.3866/PKU.WHXB19940107

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2-硝基丙烯热解反应的理论研究

冀永强, 傅孝愿   

  1. 北京师范大学化学系，北京 100875
  • 收稿日期:1992-06-29 修回日期:1992-09-12 发布日期:1994-01-15
  • 通讯作者: 傅孝愿

Theoretical Study on the Thermal Decomposition of 2-nitropropene

Ji Yong-Qiang, Fu Xiao-Yuan   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:1992-06-29 Revised:1992-09-12 Published:1994-01-15
  • Contact: Fu Xiao-Yuan

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摘要：

利用MO-AM1方法研究了2-硝基丙烯热解的反应途径. 结果表明, 2-硝基丙烯可能首先热解产生一个四元环状中间体. 该中间体依照分步过程继续分解时, 存在两种可能的途径, 其中先断N—O键的反应过程比先断C—C键的过程从能量上更为有利. 反应过程中电荷无明显转移, 具有双自由基反应特点.

关键词: 2-硝基丙烯, 热解反应, 中间体, 过渡态, LCAO-MO-AM1

Abstract:

The thermal decomposition of 2-nitropropene has been studied by using the quantum chemical method LCAO-MO-AM1. The result obtained indicates that 2-nitropropene may be decomposed via a stepwise process. In the first step, a four-membered ring intermediate (to see the reaction (1) at p.1) can be formed. As for the second step, there are two possible reaction pathways. One of them is to cleavage N—O bond firstly, while another one is to break C—O bond at first. From the energetic point of view, the former one is more favorable. The concerned five-membered ring transition state has not been obtained by geometric optimization.

Key words: 2-nitropropene, Intermediate, Transition state, Decomposition, LCAO-MO-AM1