关键词: 3,3’-二氰基二呋咱基醚, 热力学性质, 合成, 几何构型, 量化计算

3,3’-Dicyanodifurazanyl ether (FOF-2) was synthesized in a yield of 90.9% using 3-amino-4-aminoximidofurazan (AAOF) as a starting material through twice oxidization and intermolecular etherification. The structure was confirmed by IR, 1H NMR, 13C NMR, MS, elemental analysis and DSC. The reaction mechanism of intermolecular etherification of nitro-group to synthesize FOF-2 was preliminar-ily discussed. The optimal conditions of Caro’s acid oxidization and intermolecular etherification were con-firmed. The structure of FOF-2 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 vibrational frequencies, IR spectrum and thermodynamics properties at different temperatures were obtained from vibrational analysis, and the relationship between temperature and thermodynamics properties was deducted. Pyrolysis mechanism of FOF-2 was discussed, and the activation energy of the breaking of ether link was calculated.

Key words: 3,3’-dicyanodifurazanyl ether, synthesis, theoretical calculation, thermodynamics property, geometric configuration