Achieving good molecular stability in nitrogen-rich salts based on polyamino substituted furazan-triazole

Furazan has rarely been used as a building block in the development of energetic cations. In this study, polyamino-substituted furazan-triazole was explored as an energetic cation for the synthesis of energetic salts 3-6. All new compounds were characterized by infrared and NMR spectroscopy, elemental analysis, and single crystal X-ray diffraction. The experimental results revealed that these salts have good thermal stabilities; the decomposition temperatures of these salts, except nitroformate 6, were over 200 °C. These salts (IS: 16-40 J; FS: 200-360 N) are more insensitive than RDX. The noncovalent interaction (NCI) and Hirshfeld surface analyses were performanced to comprehensively study their structure-property relationships. The good molecular stabilities of these salts can arise from (a) abundant π-πinteractions on account of the planar furazan-triazole backbone and (b) an extensive hydrogen bonding network resulting from large amounts of amino groups. Simultaneously, all the salts exhibit promising detonation performances (D: 8049-8836 m s-1 P: 26.9-34.8 GPa), which were much higher than both those of TNT, and salt 6 was even comparable to RDX.