Energetic fused triazoles – a promising C–N fused heterocyclic cation

摘要: In the field of energetic materials, molecular stability and detonation properties are two key criteria used to evaluate overall performance. this work, a new family 3,6,7-triamino-7H-[1,2,4]triazolo[5,1-c][1,2,4]triazol-2-ium salts is explored as fused azole based materials. These nitrogen-rich were fully characterized by elemental analyses, infrared multinuclear NMR spectra. Structural confirmation 6, 8 13 was supported single-crystal X-ray diffraction. Computational studies associated with heats formation performance performed using Gaussian 03 EXPLO5 v6.01 programs, respectively. Based on experimental theoretical data, free base ionic derivatives 7 9 show good densities (d, 1.73–1.82 g cm−3), favourable thermal stabilities (Td, 199–279 °C), excellent (P, 25.9–33.9 GPa; vD, 8580–9090 m s−1) acceptable impact friction sensitivities (IS, 6–40 J; FS, 160–360 N).