化学学报 ›› 2003, Vol. 61 ›› Issue (6): 846-852. 上一篇    下一篇

研究论文

2—二甲胺基苯甲酰叠氮及其衍生物热解机理的AMI研究

徐文媛;洪三国;陈丽萍;李凤仪;王乐夫   

  1. 华南理工大学化工学院;江西师范大学化学与生物科学学院;南昌大学应用化 学研究所
  • 发布日期:2003-06-15

AM1 Method Study on the Thermoloyses of o-Dimethylaminobenzoyl Azide and Its Derivatives

Xu Wenyuan;Hong Sanguo;Chen Liping;Li Fengyi;Wang Lefu   

  1. Institute of Chemical Engineering, South China University of Technology;Institute of Chemistry and Biology, Jiangxi Normal University;Institute of Applied Chemistry, Nanchang University
  • Published:2003-06-15

采用UHF/AM1方法对2-二胺基苯甲酰叠氮、2-二甲胺基-3-甲基苯甲酰叠 氮和2-二甲胺基-3-硝基苯甲酰叠氮的热分解反应进行了研究。结果表明,这些 反应物能沿着四条竞争的反应路径生成三种不同的产物。这三条路径中有协同过程 ,也有分步过程;有吸热过程,也有放热过程。不同的取代基,将选择不同的路径 进行分解反应。

关键词: 叠氮化合物, 热分解, 过渡态, 甲胺 P, 取代基

The UHF/AMl calculations were applied to study the thermolyses of o- dimethylaminobenzoyl, o-dimethylamino-p-methylbenzoyl and o- dimethylamino-p-nitrobenzoyl azides. The results obtained indicate that these substances are decomposed into different products via four competing routes, i.e. exothermic process, endothermic process, converted reaction mechanism, and multistep reaction mechanism, depending upon the different substituents on the molecules.

Key words: AZODES, THERMAL DECOMPOSITION, TRANSITION STATE, METHANAMINE P, SUBSTITUENT GROUP

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