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

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