Bridged Effects of Various Heterocyclic Linkages in Bis-1,2,4-triazoles  

作　　者：WU Jin-Ting XU Jin LI Hong-Bo ZHANG Jian-Guo 吴金婷;许进;李鸿波;张建国(School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010,China;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010,China [2]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第11期1433-1438,1405,共7页结构化学（英文）

基　　金：Supported by Opening Project of State Key Laboratory of Explosion Science and Technology(Beijing Institute of Technology)(No.KFJJ20-03M);Doctoral Foundation of SWUST(No.17zx7128);Major Special Projects of the Equipment Development Department of the Central Military Commission of China(No.14021001040305-5)。

摘　　要：There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity.A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory(DFT)b3 lyp/6-311+G^(*)method.The structure,detonation properties and stability of the energetic compounds have been investigated.According to the results from heats of formation(HOFs),the HOF values of bistriazole with heterocycle linkage(M1~M4)are higher than those of the corresponding diamino-heterocycle bridged ones(M5~M8).By analyzing the bond dissociation energy(BDE),-NH-is not conducive to increase the stability of the derivatives.In terms of detonation performances and stability of bistriazole derivatives,the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.

关 键 词：density functional theory effect of heterocyclic linkage energetic material detonation performance 

分 类 号：TQ560.1[化学工程—炸药化工]