| Sumario: | Diverse functionalization was introduced into the pyrazole framework giving rise to a new family of ternary hydrogen-bond induced high energy density materials. By incorporating extended cationic interactions, nitramine-based ionic derivatives exhibit good energetic performance and enhanced molecular stability. Performance parameters including heats of formation and detonation properties were calculated by using Gaussian 03 and EXPLOS v6.01 programs, respectively. It is noteworthy to find that 5-nitramino-3,4- dinitropyrazole, 4, has a remarkable measured density of 1.97 g cm at 298 K, which is consistent with its crystal density (2.032 g cm, 150 K), and ranks highest among azole-based CHNO compounds. Energetic evaluation indicates that, in addition to the molecular compound 4, some ionic derivatives, 9, 11, 12, 17, 19, and 22, also have high densities (1.83-1.97 g cm), excellent detonation pressures and velocities (P, 35.6-41.6 GPa; v, 8880-9430 m s), as well as acceptable impact and friction sensitivities (IS, 4-30 J; FS, 40-240 N). These attractive features highlight the application potential of nitramino hydrogenbonded interactions in the design of advanced energetic material
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