含硝基烷基的一些CHNO多硝基化合物的C-NO2键离解能计算——应用于撞击感度

用密度泛函方法,在B3LYP/6-31G*水平对五个含硝基烷基的硝基芳香族炸药分子和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.并分别对这两类炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能进行了同等水平的计算.结果表明,这两类分子中的最弱键均是烷基上的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,最弱键离解能BDE是表征炸药撞击感度的重要指针,但不是唯一指针.除了BDE,炸药的撞击感度可能还受其它因素或反应途径的影响.

The calculation of C - NO2 bond dissociation energy for some CHNO polynitro compounds with nitro alkyl——application to impact sensitivities

Geometry optimizations,energy and frequency calculations were performed for five nitroaromatic molecules and four benzoate molecules with nitro alkyl using the GAUSSIAN98 package.The bond dissociation energy(BDE) for removal of the NO_2 group from the benzene ring and from the alkyl were calculated for the two class molecules employing B3LYP method of Density Functional Theory with the 6-31G~* basis set.It is shown that the C-NO_2 bond of the alkyl is the weakest bond in the two class molecules.Exploring the correlation between the impact sensitivity and BDE,results indicated that BDE is not the only factor influencing sensitivity,and the relationship involves other factors as well.