Boosting the Energetic Performance of Trinitromethyl-1,2,4-oxadiazole Moiety by Increasing Nitrogen-Oxygen in the Bridge

The trinitromethyl moiety is a useful group for the design and development of novel energetic compounds with high nitrogen and oxygen content. In this work, by using an improved nitration method, the dinitromethyl precursor was successfully nitrated to the trinitromethyl product (2), and its structure was thoroughly characterized by FTIR, NMR, elemental analysis, differential scanning calorimetry, and single-crystal X-ray diffraction. Compound 2 has a high density (1.897 g cm⁻³), high heat of formation (984.8 kJ mmol⁻¹), and a high detonation performance (D: 9351 m s⁻¹, P: 37.46 GPa) that may find useful applications in the field of high energy density materials.