Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (10): 1756-1760.doi: 10.3866/PKU.WHXB20081004

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Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds

WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong   

  1. Key Laboratory of Green Processing and Functional Textiles of New Textile Materials, Ministry of Education, Wuhan University of Science &Engineering, Wuhan 430073, P. R. China; Institute of Polymer Science and Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, P. R. China
  • Received:2008-05-09 Revised:2008-06-30 Published:2008-10-08
  • Contact: TUO Xin-Lin E-mail:tuoxl@mail.tsinghua.edu.cn

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Abstract: The structures of some energetic azo-compounds, e.g. azobenzene derivatives, azofurazan, azotriazine, and azotetrazine, were optimized using density functional theory at B3LYP/6-31G* level. A second-order Mφller-Plesset perturbation theory (MP2) calculation with 6-31G* basis set was carried out in order to obtain more precise relative energy between the trans-and cis-isomers of azo-compounds. It was found that a correlation existed between the relative energy and the sensitivity for these energetic azo-compounds. The higher the relative energy is, the lower the sensitivity of the azo-compound is. The relative energy could be regarded as one of the parameters that evaluated the sensitivity of energetic azo-compounds. Furthermore, by analyzing the mechanism of how the trans-cis isomerization process influences the sensitivity, we proposed that the energetic azo-compound owned the characteristic of self-desensitivity.

Key words: Azo-compound, Energetic material, Trans-cis isomerization, Sensitivity