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有机化学
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有机化学 ›› 2005, Vol. 25 ›› Issue (05): 536-539. 上一篇    下一篇

研究论文

ε-六硝基六氮杂异伍兹烷(CL-20)热解机理的理论研究

许晓娟1,2，肖鹤鸣*,1，居学海1，贡雪东1   

  1. (1南京理工大学化学系 南京 210094)
    (2盐城师范学院化学系 盐城 224002)
  • 收稿日期:2004-06-07 修回日期:2004-11-12 发布日期:2004-04-30
  • 通讯作者: 肖鹤鸣

Theoretical Study on Pyrolysis Mechanism forε-Hexanitrohexaazaisowurtzitane

XU Xiao-Juan1,2,XIAO He-Ming*,1, JU Xue-Hai1,GONG Xue-Dong2   

  1. (1 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Department of Chemistry, Yancheng Teacher's College, Yancheng 224002)
  • Received:2004-06-07 Revised:2004-11-12 Published:2004-04-30
  • Contact: XIAO He-Ming

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运用量子化学中非限制性Hartree-Fock自洽场(UHF-SCF) PM3分子轨道(MO)方法, 计算研究六硝基六氮杂异伍兹烷(HNIW或CL-20)的最稳定ε晶型化合物的气相热解引发反应. 求得可能的四种不同热解反应通道的过渡态、活化能和位能曲线, 发现其热解引发步骤为五元环上侧链N—NO2键的均裂. 在过渡态附近相关原子电荷发生突变.

关键词: 六硝基六氮杂异伍兹烷, 净电荷, 热解机理, 位能曲线, 活化能

UHF-SCF-PM3 MO method was used to calculate the pyrolysis initial reaction mechanism for ε-hexanitrohexaazaisowurtzitane (CL-20). All transition states, activation energies and potential curves of four possible reaction paths were obtained. It was found that the homolysis of N—NO2 bond in five-membered ring is the initial step. And great changes of atomic net charge happened near the transition state.

Key words: potential curve, pyrolysis mechanism, net charge, activation energy, ε-hexanitrohexaazaisowurtzitane