含吡啶/氨基苯环硝胺炸药的理论设计与合成

Designs and Synthetic Routes of Nitramine Explosives Containing Pyridine/Aminobenzene Ring

将含吡啶/氨基苯环炸药的钝感性与硝胺炸药的高能性相结合,同时在炸药分子中再引入含N—N键的硝酰胺基团。采用量子化学密度泛函理论计算,结合化学热力学和化学动力学研究,对此含吡啶/氨基苯环硝胺炸药进行了系统的理论计算,建立了分子和晶体结构与爆炸性能和安全性能之间的规律性联系。研究表明,含吡啶/氨基苯环炸药具有良好的爆轰性能,N—NO2键为热解和起爆的引发键。通过理论设计和筛选,提供多个高能低感含吡啶/氨基苯环硝胺炸药目标物,并进行合成路线设计和合成实验研究,通过缩合反应、N-硝化反应、N-氧化反应、C-硝化反应等可获得含吡啶/氨基苯环硝胺化合物。

The insensitive properties of explosives containing pyridine/aminobenzene rings are combined with the high energy of nitramine explosives, and the concept of new nitramine explosive containing pyridine/aminobenzene ring is proposed, into which the nitramine group with N--N bonds is introduced as much as possible. Based on the research of regular relationship between molecular ＆ crystal structure and explosive property ＆ security performance, the molecular structures of several target compounds and their synthetic method are designed. The simulation results reveal that the detonation properties of these compounds are excellent. According to the calculated bond dissociation energies （ BDE）, the N--NO2 bond is the trigger bond during the thermolysis initiation process. The synthetic routes are obtained with different synthetic reactions such as condensation, N-nitration, N-oxidation and C-nitration and so on.