3,5‐difluoro‐2,4,6‐trinitrophenol: A high‐energy compound born under the “NO2FNO2” construction strategy

Abstract

Abstract3,5‐Difluoro‐2,4,6‐trinitrophenol (DFTNP) was designed as energetic compounds, based on the “NO2FNO2” strategy. Its structure was fully characterized by IR, NMR, elemental analysis, and single‐crystal X‐ray diffraction. Physico‐chemical characterization of this compound was investigated based on several theoretical techniques. The result indicated that DFTNP is less sensitive to external stimuli, with a thermal sensitivity of 213 °C, impact and friction sensitivity of 15 J and 240 N. It also shows particularly high density (ρ=1.949 g cm−3) and detonation performance (D=8440 m s−1, P=32.60 GPa), which far exceeds the performance of picric acid. Its crystal packing and the intermolecular interaction of DFTNP play an important role inreducing localized heating. In addition, this compound also has great potential for building ionic salts, and its ammonium salt performance exhibits better performance. Good performance not only highlight this compound as a suitable replacement for picric acid, but also suggests that “NO2FNO2” may be a good choice in designing energetic compounds.