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

摘要

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-7H-s-triazolo[5,1-c]-s-triazole (TATT) cation to get numerous novel energetic salts. Single-crystal Xray diffraction was employed to confirm the crystal structure and crystal packing properties of compounds 2.H2O, 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 assis-tance of the EXPLO5 program, the detonation velocities, detonation pressures, and specific impulses of the salts were found to fall in the ranges 8113-9477 ms(-1), 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).