关键词: 3,3 -二硝基二呋咱基醚, 晶体结构, 密度泛函理论, 键级, 热力学性质

3,3 -Dinitrodifurazanyl ether (FOF-1) was synthesized in a yield of 67.0% using 3,4-dinitrofurazan (DNF) as a starting material through intermolecular etherification. The structure was confirmed by IR, ¹H NMR, ¹³C NMR, MS and elemental analyses. The reaction mechanism of intermolecular etherification of nitro-group to synthesize FOF-1 was preliminarily discussed. The optimal conditions of intermolecular etherification were confirmed. The single crystal of FOF-1 was cultivated and tested by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group P2(1)2(1)2(1) with crystal parameters a＝6.507(3) nm, b＝7.342(4) nm, c＝18.721(9) nm, α＝90°, β＝90°, γ＝90°, D_c＝1.813 g•cm^－3. The structure of FOF-1 was also estimated by a B3LYP method based on 6-31G(d,p) basis set and the stable geometric configuration and bond order were obtained. The thermodynamics properties at different temperatures were obtained from vibrational analysis, and the relationship between temperature and thermodynamics properties was deducted. Pyrolysis mechanism of FOF-1 was discussed, and the activation energy of the breaking of ether link is 234.12 kJ•mol^－1.

Key words: 3,3 -dinitrodifurazanyl ether, crystal structure, density functional theory, bond order, thermodynamics property