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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (1): 27-32. 上一篇    下一篇

研究论文

1,3,5,7-四硝基金刚烷结构和性能的理论研究

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)
  • 投稿日期:2004-05-28 修回日期:2004-09-06 发布日期:2010-12-10
  • 通讯作者: 肖鹤鸣

Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane

XU Xiao-Juan1,2, XIAO He-Ming*1, JU Xue-Hai1, GONG Xue-Dong1   

  1. (1 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Department of Chemistry, Yancheng Normal School, Yancheng 224002)
  • Received:2004-05-28 Revised:2004-09-06 Published:2010-12-10
  • Contact: XIAO He-Ming

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1287

被引次数

46 | 10

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.

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

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.

Key words: 1,3,5,7-tetranitroadamantane, MO calculation, IR spectrum, pyrolysis mechanism, detonation property