多硝基苯酸酯炸药分子键离解能与撞击感度关系研究

Study on correlation between the bond dissociation energies and impact sensitivities in polynitro benzoate molecules

用密度泛函方法,在B3LYP-6-31G*、B3P86/6-31G*和B3LYP-6-311G*三种理论水平对四个含硝基烷基的苯酸酯炸药分子进行了几何结构全优化、能量和频率计算.并对这些炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能分别进行了三种理论水平的计算.结果表明,这类分子中的最弱键是烷基上的C-NO2键.进一步分析实验撞击感度与分子中最弱键离解能量的关系,结果表明,分子最弱键离解能与分子总能量的比值BDE/E和实验撞击感度h50%之间存在一个几乎线性的关联关系.BDE/E是表征炸药撞击感度的一个实用的合理指针.

Geometry optimizations, energy and frequency calculations were performed for four benzoate molecules with nitro alkyl using the GAUSSIAN98 package. The bond dissociation energy （BDE） for removal of the NO2 group from the benzene ring and from the alkyl were calculated for the four molecules employing the B3LYP-6-31G^＊ ,B3P86/6-31G^＊ and B3LYP-6-311G^＊ methods of Density Functional Theory, respectively. It is shown that the C-NO^＊ bond of the alkyl is the weakest bond in these molecules. Exploring the correlation between the impact sensitivity and BDE, results indicated that BDE/E is a reasonable practical indicator of explosive sensitivity.