Advanced Assembly of 1,2,5-Oxadiazole Units for the Construction of Thermally Stable High-Performance Organic Energetic Materials.

The design and synthesis of advanced energetic non-hydrogen 1,2,5-oxadiazole assemblies were realized. All target azo-1,2,5-oxadiazole assemblies have high densities (1.89-1.90 g cm), good thermal stabilities (180-181 °C), high enthalpies of formation (933-955 kJ mol), and positive oxygen balance with respect to CO (+7.5%). As a result, these compounds exhibit high detonation velocities (9.0 km s), high detonation pressures (38 GPa), and excellent heats of detonation (5.82-5.85 kJ g), unveiling new opportunities in the search for next-generation functional organic materials.