Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives  

作　　者：朱佳平 金韶华 余跃海 束庆海 魏田玉 陈树森 

机构地区：[1]School of Materials Science and Engineering,Beijing Institute of Technology,Beijing 100081,China [2]Gansu Yinguang Chemical Industry Group Limited Liability Company,Baiyin 730900,Gansu,China

出　　处：《Journal of Beijing Institute of Technology》2016年第2期287-294,共8页北京理工大学学报（英文版）

摘　　要：Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures,band gap,thermodynamic properties and detonation properties were studied using the density functional theory at the B3 LYP /6- 311 ＋ G＊＊level. The calculated energy of explosion,density,and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane（ RDX） and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane（ HMX）. The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process.Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures,band gap,thermodynamic properties and detonation properties were studied using the density functional theory at the B3 LYP /6- 311 ＋ G＊＊level. The calculated energy of explosion,density,and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane（ RDX） and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane（ HMX）. The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process.

关 键 词：triazole-furazan nitro derivatives heats of formation bond dissociation energy detonation properties 

分 类 号：TQ560.1[化学工程—炸药化工]