Assembly of Nitrofurazan and Nitrofuroxan Frameworks for High‐Performance Energetic Materials

The design of novel energetic materials with improved performance, optimized parameters, and environmental compatibility remains a challenging task. In this study, new high‐energy materials based on isomeric dinitrobi‐1,2,5‐oxadiazole structures comprising nitrofurazan and nitrofuroxan subunits were synthesized. Due to planarity and strong noncovalent interactions, these materials display high density values as determined by single‐crystal X‐ray diffraction. The thermal, impact, and friction sensitivities of both isomers are similar to that of nitroesters. Their high detonation performance along with the combined benefits of high density, high heat of formation, and good oxygen balance make the synthesized compounds promising as explosives and highly‐energetic oxidizers. Big bang theory: Novel highly energetic heterocyclic assemblies incorporating the 1,2,5‐oxadiazole motif (see figure) were prepared through a step‐economical and gram‐scalable procedure. These compounds display high density, a high positive heat of formation (+417.5 kJ mol‐1), a positive oxygen balance (+19.7 %), and moderate sensitivity as well as a detonation velocity of 9.23 km s−1.