In situ Synthesized Energetic Salts Based on the C−N Fused Tricyclic 3,9-Diamine-6,7-Dihydro-Bis(triazolo)-Tetrazepine Cation: A Family of High-Performance Energetic Materials

A new family of 3,9-diamino-6,7-dihydro-5 H -bis([1,2,4]triazolo)[4,3- e : 3′,4′- g ][1,2,4,5]tetrazepine-2,10-diium salts was explored as fused tricyclic triazole based energetic materials. These salts and their fused cations were constructed by in situ synthesis with 4,4′,5,5′-tetraamino-3,3′-bi-1,2,4-triazole as the raw material. All of the new compounds were fully characterized by elemental analysis, IR spectroscopy, 1 H, 13 C, and (in some cases) 15 N NMR spectroscopy, and thermal analysis. The structures of five salts were confirmed by single-crystal X-ray analysis. Computational studies associated with heats of formation and detonation properties were performed by using Gaussian 09 and EXPLO5 v6.01 programs, respectively. The desired fused tricyclic energetic salts (especially for 4 and 5 , d : 1.85-1.92 g cm −3 ; D : 8622–8942 m s −1 ; P : 34.61-37.38 GPa) display interesting thermal behaviour and are predicted to be high-performance energetic materials.