| ε-六硝基六氮杂异伍兹烷(CL-20)热解机理的理论研究 |
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| 引用本文： | 许晓娟,肖鹤鸣,居学海,贡雪东.ε-六硝基六氮杂异伍兹烷(CL-20)热解机理的理论研究[J].有机化学,2005,25(5):536-539. |
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| 作者姓名： | 许晓娟 肖鹤鸣 居学海 贡雪东 |
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| 作者单位： | 1. 南京理工大学化学系,南京,210094;盐城师范学院化学系,盐城,224002
2. 南京理工大学化学系,南京,210094 |
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| 基金项目： | 中国物理研究院科研项目 |
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| 摘 要： | 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.
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| 关 键 词： | 六硝基六氮杂异伍兹烷 热解机理 活化能 位能曲线 净电荷 |
| 收稿时间： | 2004-6-7 |
| 修稿时间： | 2004年7月7日 |
Theoretical Study on Pyrolysis Mechanism for ε-Hexanitrohexaazaisowurtzitane |
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| XU Xiao-Juan,XIAO He-Ming,JU Xue-Hai,GONG Xue-Dong.Theoretical Study on Pyrolysis Mechanism for ε-Hexanitrohexaazaisowurtzitane[J].Chinese Journal of Organic Chemistry,2005,25(5):536-539. |
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| Authors: | XU Xiao-Juan XIAO He-Ming JU Xue-Hai GONG Xue-Dong |
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| Institution: | (Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)( Department of Chemistry, Yancheng Teacher's College, Yancheng 224002) |
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| Abstract: | 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. |
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| Keywords: | ε-hexanitrohexaazaisowurtzitane pyrolysis mechanism activation energy potential curve net charge |
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