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

【Author】

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;

【Institution】

School of Materials Science and Engineering,Southwest University of Science and Technology;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology;

【Abstract】

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.

【Keywords】

density functional theory;;effect of heterocyclic linkage;;energetic material;;detonation performance

References

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Total: 24 articles

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