Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (13): 1437-1446. Previous Articles     Next Articles

Original Articles

几种新型六氮杂异伍兹烷衍生物结构与性能的理论预测—— 高能量密度化合物的寻求

李彦军 a 宋 婧 a 李春迎 b 杨建明 b 吕 剑 b 王文亮*,a


  1. (a陕西省大分子科学重点实验室 陕西师范大学化学与材料科学学院 西安 710062)
    (b西安近代化学研究所 西安 710065)

  • 投稿日期:2008-10-06 修回日期:2009-01-12 发布日期:2009-07-14
  • 通讯作者: 王文亮

Theoretical Predictions on the Structures and Properties for Several Novel Hexaazaisowurtzitane Derivatives—Looking for HEDC

Li, Yanjun a Song, Jing a Li, Chunying b Yang, Jianming b Lü, Jian b Wang, Wenliang *,a


  1. (a Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Materials Science,
    Shaanxi Normal University, Xi’an 710062)
    (b Xi’an Modern Chemistry Research Institute, Xi’an 710065)
  • Received:2008-10-06 Revised:2009-01-12 Published:2009-07-14
  • Contact: Wang, Wenliang

Nine kinds of novel hexaazaisowurtzitane derivatives were designed in which six hydrogen atoms of the imino groups of 2,4,6,8,10,12-hexaazaisowurtzitane (IW) have been substituted by CN, NC, ONO2, N3, NH2, N2H, NHNH2, N4H and N4H3 groups, respectively. B3LYP/6-31G** level of the density functional theory has been applied to study the optimized molecular geometries, electronic structures, bond dissociation energies (BDE) and IR spectra of the hexaazaisowurtzitane derivatives. And, their heat of formation ( ) was evaluated by using the isodesmic reactions. Their thermodynamic functions in the temperature range of 100~1200 K were calculated on the basis of statistical thermodynamic principles and their detonation performances were predicted by means of the Kamlet-Jacobs equations. The studies show that there are two kinds of trigger bonds in the hexaazaisowurtzitane derivatives. One is possibly the chemical bonds within the substituent groups for HNiIW, HBDAIW and HBAIW, and the other is possibly the N—R bond between skeleton N atom and substituent groups R for other hexaazaisowurtzitane derivatives. In addition, the density (ρ), the predicted detonation velocity (D) and detonation pressure (p) of HNiIW are 1.998 g•cm-3, 9.71 km• s-1 and 44.47 GPa, respectively. Detonation performances of HNiIW fully met to the basic requirement of HEDC and is superior to HNIW. Therefore, HNiIW is worthy recommending as a potential candidate for a high energy density compound.

Key words: HEDC, hexaazaisowurtzitane derivative, thermodynamic property, bond dissociation energy, detonation property, DFT-B3LYP

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