【摘 要】
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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)b31yp
【机 构】
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School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang
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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)b31yp/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.
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