engleski

Zwitterionic explosives based on 4, 6-dinitrobenzotriazol-3-ium-1-oxide

The energetic properties of the zwitterionic 4, 6-dinitrobenzotriazol-3-ium-1-oxide and its nitramine 1-(4, 6-dinitrobenzotriazol-3-ium-1-oxide-3-yl)-2-nitrazapropane were investigated. 7-Amino-4, 6-dinitrobenzotriazol-3-ium-1-oxide and 5, 7-di-amino-4, 6-dinitrobenzotriazol-3-ium-1-oxide were obtained by direct amination using vicarious nucleophilic substitution (VNS) methodology. The observed amination pattern was analyzed by quantum-chemical calculations of the distributions of the electron spin densities in the corresponding radical anions. The zwitterionic structures of 4, 6-dinitrobenzotriazol-3-ium-1-oxide, its nitramine and 7-amino-4, 6-dinitrobenzotriazol-3-ium-1-oxide were confirmed by single crystal X-ray diffraction. All presented compounds were characterized by multinuclear magnetic resonance spectroscopy (1H, 13C{;1H};, 14N{;1H};), vibrational analysis (IR and Raman), mass spectrometry and elemental analysis. Their thermal stabilities were studied by using differential scanning calorimetry and detonation parameters were calculated using the EXPLO5 computer code based on CBS-4M computed enthalpies of formation. The influence of the Noxide moiety on the energetic properties, especially the sensitivities, is evaluated by comparison with the corresponding derivatives of 5, 7-dinitrobenzotriazole.

N-oxide; amination; secondary explosives; energetic performance; crystal structure

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