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Citation: WANG Luo-Xin, TUO Xin-Lin, XU Jie, LI Song-Nian, WANG Xiao- ng. Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Physico-Chimica Sinica, ;2008, 24(10): 1756-1760. doi: 10.3866/PKU.WHXB20081004 shu

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

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 Date: 9 May 2008
Available Online: 25 August 2008

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.
- Azo-compound; Energetic material; Trans-cis isomerization; Sensitivity
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