Thermally Stable Energetic Salts Composed of Heterocyclic Anions and Cations Based on 3,6,7-Triamino-7 H-s-triazolo[5,1-c]-s-triazole: Synthesis and Intermolecular Interaction Study.

To create intermolecular N-H⋅⋅⋅O and N-H⋅⋅⋅N hydrogen-bond (HB) interactions, a series of energetic N-heterocyclic anions including polynitro- and multi-nitrogen anions were introduced into the 3,6,7-triamino-7 H-s-triazolo[5,1-c]-s-triazole (TATT) cation to get numerous novel energetic salts. Single-crystal X-ray diffraction was employed to confirm the crystal structure and crystal packing properties of compounds 2⋅H O, 6, and 9. Additionally, Hirshfeld surface analysis and atoms-in-molecules topology analysis provided insights into the intermolecular hydrogen-bond interaction of these new salts. With the assistance of the EXPLO5 program, the detonation velocities, detonation pressures, and specific impulses of the salts were found to fall in the ranges 8113-9477 m s , 24.1-31.4 GPa, and 203.2-224.2 s, respectively. The predicted detonation performance indicate that all the energetic salts based on TATT are similar to those of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) or even overtake octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which reveal that they can be candidates for the future insensitive high-performance energetic materials (IHPEMs).