Insensitive energetic compounds based on regioisomeric nitro-substituted fused triazole

Two series of nitro-substituted fused triazole were prepared. All compounds have been fully characterized by IR, elemental analysis, H-1 and C-13 NMR, and DSC. Neutral compounds a1 and b1 exhibit quite different thermostabilities and this trend has extended to their energetic salts, which could be explained by the NBO analysis and hydrogen bonds based on the single-crystal parameters. The structures of salts a2, a3, and b3 were also confirmed by single-crystal X-ray diffraction. NCI and Hirshfeld surface analysis were performed to further understand the relationship between properties and regioisomeric structures. All new compounds show good densities varying within 1.66-1.83 g cm(-3), detonation velocities varying within 7688-8461 m s(-1), and detonation pressures varying within 22.1-26.7 Gpa, and are insensitive to friction and impact. High thermal stability (T-d = 274 degrees C) combined with good detonation velocity (v(D) = 8238 m s(-1)) highlight the promising application for salt b2 as a high-energy insensitive compound.