Balancing good oxygen balance and high heat of formation by incorporating of -C(NO2)2F Moiety and Tetrazole into Furoxan block

It is of great significance to balance energy capability and molecular stability via structural modulation. By combining of oxygen-rich fluorodinitromethyl moiety and nitrogen-rich tetrazole ring, a superior energetic material, 3-(1H-tetrazol-5-yl)-4-fluorodinitromethylfuroxan (FTFO), was synthesized and fully characterized by IR and NMR spectra, elemental analysis, differential scanning calorimetry (DSC). Comprehensive single-crystal analysis reveals the key role of hydrogen bonds, short contacts, as well as π-π interactions in the formation of 1D molecular chain, 2D molecular layer and 3D stacking of FTFO, respectively. The interesting structure results in desirable high heat of formation (326.4 kJ mol−1), good oxygen balance (−11.6%) and high density (1.89 g cm−3), which further lead to the expected performances including high detonation velocity (8923 m s−1) and detonation pressure (36.3 GPa). These fascinating properties make it attractive in the application of solid rocket propellants and high-performing explosives.