Computational investigation of the properties of double furazan-based and furoxan-based energetic materials

摘要: As a kind of promising energetic materials, the double furazan-based and furoxan-based compounds have raised concerns many researchers in recent years. In this paper, optimized structures, properties, heat formation (HOF), detonation bond dissociation energies these were calculated by density functional theory (DFT) method. The results show that N-O bond, which is close to adjacent coordinated oxygen atom furoxan ring, more fragile than other bonds ring. derivatives are stable derivatives. All titled divided into five groups because different substitute on both ends. HOFs substances offer order 4 group (the ends 1,2,3,4-tetrazine ) ≈ 5 (1,2,4,5-tetrazine) > 3 (tetrazole) 1 (1,2,3-triazole) 2 (1,2,4-triazole). title also can be three types with linkages, -N=N-, -N=N(O)-, -NH-NH-. linkages obey -N=N- type -N=N(O)- type> -NH-NH- type. For all compounds, bis(4-(1,2,4,5-tetrazin-3-yl)-1,2,5-oxadiazol-3-yl) diazene (E5) has best gas-phase solid-phase HOFs. detonation(Q) bis(3-(1,2,3,4-tetrazin-5-yl)-1,2,5-oxidiazole-2 -oxide)diazene-1,2-diyl (B4) compounds. bis((3-2H-tetrazol-5-yl)-1,2,5-oxidiazole -2-oxide)oxidodiazene-1,2-diyl (A3) second bis((4-2H-tetrazol-5-yl)-1,2,5-oxidiazol-3-yl) (E3). velocities pressure A3 E3 better 1,2-bis((4-2H-tetrazol-5-yl)-1,2,5 -oxidiazol-3-yl) diazene-1-oxide (D3) 1,2-bis((4-2H-tetrazol-5-yl)-1,2,5-oxidiazol-3-yl) hydrazine (F3) superior D P low sensitivity. tetrazole ring plays vital role improving pressure. provide some foundational information for designing new high-density materials.