物理化学学报 >> 1991, Vol. 7 >> Issue (01): 30-35.doi: 10.3866/PKU.WHXB19910105

研究论文 上一篇    下一篇

硝基胍热解反应途径的量子化学研究

洪三国; 傅孝愿   

  1. 江西师范大学；北京师范大学
  • 收稿日期:1989-10-31 修回日期:1990-03-01 发布日期:1991-02-15
  • 通讯作者: 傅孝愿

A Quantum Chemical Study on the Mechanism of Thermolysis of Nitroguanidine

Hong San-Guo; Fu Xiao-Yuan   

  1. Jiangxi Normal University; Beijing Normal University
  • Received:1989-10-31 Revised:1990-03-01 Published:1991-02-15
  • Contact: Fu Xiao-Yuan

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摘要： 本文用MINDO/3方法研究了硝基胍热解反应的机理。研究结果表明, 硝基胍热解反应可经历两条途径得到主产物(N_2O、H_2O和NH_3)。这两条途径相互竞争, 但生成N_2O及H_2O的途径Ⅰ要容易进行, 是整个反应的启动步。

关键词: 硝基胍, 热解机理, 分子轨道法

Abstract: MINDO/3 MO method has been used to study the mechanism of thermolysis of nitroguanidine. The geometric structures of the transition states are optimized by Powell's method, and confirmed by vibrational frequency analysis. The reaction pathways of the thermolysis have been traced by intrinsic reaction coordinate (IRC) proposed by Fukui. Our results show that there are two pathways for this thermal decomposition reaction (pathway Ⅰ giving rise to products. N_2O, H_2O and H_2NCN; pathway Ⅱ giving rise to products: N_2O, NH_3 and HNCO). They coexist and compete each other.

Key words: Nitroguanidine, Mechanism of thermolysis, Molecular orbital method