| 1,3,5,7-四硝基金刚烷结构和性能的理论研究 |
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| 引用本文： | 许晓娟,肖鹤鸣,居学海,贡雪东.1,3,5,7-四硝基金刚烷结构和性能的理论研究[J].化学学报,2005,63(1):27-32. |
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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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| 摘 要： | 在DFT-B3LYP/6-31G*水平下求得1,3,5,7-四硝基金刚烷的全优化分子几何和电子结构. 经简谐振动分析求得其IR谱并作归属. 由统计热力学求得其不同温度下的热力学性质. 以非限制性半经验MO方法探讨其热解机理, 求得各反应通道的过渡态和活化能, 发现热解始于侧链C—NO2键的均裂. 还基于理论计算密度和生成热, 以Kamlet-Jacobs方程估算其爆速和爆压.
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| 关 键 词： | 1 3 5 7-四硝基金刚烷 分子轨道计算 IR谱 热解机理 爆轰性能 |
| 收稿时间： | 2004-5-28 |
| 修稿时间： | 2004-9-6 |
Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane |
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| XU,Xiao-Juana,b XIAO,He-Ming ,a JU,Xue-Haia GONG,Xue-Donga.Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane[J].Acta Chimica Sinica,2005,63(1):27-32. |
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| Authors: | XU Xiao-Juana b XIAO He-Ming a JU Xue-Haia GONG Xue-Donga |
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| Institution: | (Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)( Department of Chemistry, Yancheng Normal School, Yancheng 224002) |
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| Abstract: | DFT-B3LYP/6-31G* method was used to obtain fully optimized molecular geometry and electronic structure of 1,3,5,7-tetranitroadamantane. The IR spectra were obtained and assigned by vibrational analysis. The thermodynamic properties were calculated by statistic thermodynamics. Pyrolysis mechanism was investigated using unrestricted Hatree-Fock model of semi-empirical MO method, getting the transition state and activation energy, and finding that the rupture of C—NO2 bond is preferential. Also, detonation velocity and detonation pressure were evaluated by means of Kamlet-Jacobs equation based on the calculated density and heat of formation. |
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| Keywords: | tetranitroadamantane MO calculation IR spectrum pyrolysis mechanism detonation property |
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