顺反异构化对偶氮类含能化合物感度的影响

采用密度泛函理论的B3LYP/6-31G*方法优化了一些偶氮类含能化合物(偶氮苯衍生物、偶氮呋咱、偶氮三嗪和偶氮四嗪)的结构, 然后通过二阶微扰理论方法(MP2/6-31G*)进行单点能计算, 最后获得偶氮类含能化合物顺反异构体比较精确的相对能量. 结果发现, 偶氮类含能化合物的感度与其顺反异构体的相对能量有对应关系, 相对能量越大, 感度越低. 偶氮类含能化合物顺反异构体的相对能量可以作为评价其感度的指标之一. 通过分析偶氮类含能化合物顺反异构化过程对感度的影响机理, 提出偶氮类含能化合物具有自钝感特性.

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

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.