Bridged effects of various heterocyclic linkages in Bis-1,2,4-triazoles?

There are numerous studies on nitrogen-rich heterocycles explosive design and synthesisdue to their good detonation activity. A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory (DFT)b3lyp/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 HOFvalues 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 bistriazolederivatives, the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.