硝基苯胺炸药的芳香性与其撞击感度的关系  

Relationship between the Impact Sensitivities and Aromaticity for Nitroanilines Explosives

作　　者：杜军良[1] 舒远杰[1] 周阳[2] 王苹[3] 殷明[2] 龙新平[4] 朱祖良[4] 

机构地区：[1]西南科技大学材料科学与工程学院,四川绵阳621010 [2]中国工程物理研究院化工材料研究所,四川绵阳621900 [3]中国工程物理研究院研究生部,四川绵阳621900 [4]中国工程物理研究院,四川绵阳621900

出　　处：《火炸药学报》2008年第4期6-9,共4页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金-中物院NSAF联合基金重点项目(No.10576030);中俄国际合作基金(No.10610194)资助

摘　　要：运用密度泛函理论对5种硝基苯胺炸药结构进行了几何优化和频率计算。结果表明,所有化合物均无虚频,是势能面上的局部极小值,为稳定结构。计算了描述其芳香性的HOMA(harmonic oscillator model of aromaticity)和NICS(Nucleus-independent chemical shifts)数值,研究了芳香性与撞击感度的关系。结果表明,随着芳香性增大,撞击感度增大,两者存在很好的相关性。提出用芳香性定量数据HOMA和NICS来表征炸药撞击感度是一种可行的方法。Geometry optimizations and frequency calculations were carried out for five nitroaniline explosives by means of density functional theory （DFT）. Vibrational analyses show that the optimized structures have no imaginary frequencies, which indicate that the structure of each molecule corresponds to a local minimum on the potential energy surface. The aromaticity index HOMA and NICS values were calculated and the relationship between the impact sensitivity and aromaticity was studied. Results show a good linear correlation between them. Increase of the ring aromaticity accompanied by an increase in the respective impact sensitivities. This study demonstrates that the aromaticity can be used to evaluate the impact sensitivity of explosives.

关 键 词：材料科学 硝基苯胺炸药 撞击感度 芳香性 密度泛函理论 

分 类 号：TQ560.72[化学工程—炸药化工] TQ246.38