Abstract:Dihydrazinium 3-dinitromethyl-4-nitraminofurazan (compound 6) was prepared via five steps of reaction using 3-amino-4-chloroximinofurazan as raw material. Its structure was characterized and determined by nuclear magnetic resonance (1H spectrum and 13C spectrum), infrared spectroscopy, element analysis, and X-ray single crystal diffraction. Results show that the crystal belongs to monoclinic system with space group P21/n and unit cell parameters of a=3.7236(4) Å, b=14.3867(18) Å, c=20.386(2) Å, β=92.432(5)°, V=1091.1(2) Å3, Z=4, Dc =1.815 g cm-3. A large number of hydrogen bonds exist between cations and anions in the crystal, which is conducive to the improvement of molecular stability. The addition of hydrazine results in the cleavage of the C—N bond in N, N'-methylene-3-nitroamino-4-dinitromethylfurazan (compound 5) and the formation of compound 6. The enthalpy of formation of compound 6 calculated by Gaussian 09 is 291.7 kJ·mol-1 and the crystal density at 298 K calculated by empirical formula is 1.782 g·cm-3, the detonation velocity(D) and detonation pressure (p) of compound 6 calculated by EXPLO 5 are 9032 m·s-1 and 35.9 GPa, respectively, which are superior than those (D=8848 m·s-1, p=34.8 GPa) of RDX. The impact sensitivity of compound 6 determined by standard BAM method is 4 J and the friction sensitivity is 76 N.