WU Jin-Ting;XU Jin;LI Hong-Bo;ZHANG Jian-Guo;School of Materials Science and Engineering,Southwest University of Science and Technology;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology;
School of Materials Science and Engineering,Southwest University of Science and Technology;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology;
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.
density functional theory;;effect of heterocyclic linkage;;energetic material;;detonation performance
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