Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (06): 610-616. Previous Articles     Next Articles

Full Papers



  1. (1北京理工大学爆炸科学与技术国家重点实验室 北京 100081)
    (2邯郸学院图书馆 邯郸 056002)
    (3北京理工大学理学院 北京 100081)
  • 投稿日期:2010-08-28 修回日期:2010-11-01 发布日期:2010-11-18
  • 通讯作者: 张建国
  • 基金资助:

    国家自然科学基金项目; 国家自然科学基金委-中国工程物理研究院联合基金; 教育部新世纪优秀人才支持计划

Theoretical Studies of Azide-Azole Nitrogen-Rich Energetic Compounds

Niu Xiaoqing1 , Zhang Jianguo*,1 Wang Ying1 Chen Taoping2 Zhang Shaowen3 Zhang Tonglai1 Zhou Zunning1 Yang Li1   

  1. (1 State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081)
    (2 Library of Handan College, Handan 056002)
    (3 School of Science, Beijing Institute of Technology, Beijing 100081)
  • Received:2010-08-28 Revised:2010-11-01 Published:2010-11-18
  • Contact: Jianguo Zhang

Based on the crystal data of 2-azido-1,3-imidazole, 3-azido-1,2,4-triazole and 5-azido-1H-tetrazole, a novel of azido-pentazole was firstly devised. The most stable molecular geometries of azide-azole compounds were obtained using B3LYP methods with 6-311++G** basis set. Compared with existing experimental data, B3LYP/6-311++G** is the suitable basis set for compounds. Moreover, IR spectra and bond order of azide-azole nitrogen-rich energetic compounds were obtained. The results show that they have not imaginary frequencies, so they were stable on the potential energy surface. There is a great conjugate system among molecular structures. The frontier orbital energies and their differences predict that the stabilities of the title compounds decrease in the order: 5-azido-1H-tetrazole>3-azide-1,2,4-triazole>azido-pentazole>2-azido-1,3-imidazole. The results show that heat of formation, density, detonation velocity and detonation pressure of the title compounds linearly increase with increasing nitrogen mass fraction in the system. Azido-pentazole with detonation velocity of 9897 m•s-1, and the detonation pressure of 46.0 GPa, which has potential applications in the high energy density materials.

Key words: nitrogen-rich compounds, molecular geometry, frequency analysis, heat of formation, detonation velocity, detonation pressure