3-硝氨基-4-偕二硝基甲基呋咱二肼盐:合成, 结构及性能

Dihydrazinium 3-dinitromethyl-4-nitraminofurazan(compound 6)was prepared via five steps of reaction using 3-ami- no-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)ų, Z=4, D_c=1.815 g cm^-3. A large number of hydrogen bonds exist between cat- ions 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.