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N , N ′-Dinitro-4,4′-azo-bis(1,2,4-triazolone) (DNZTO) is synthesized by the reaction of 4,4′-azo-bistriazolone (ZTO) with a mixture of nitric acid and acetic anhydride. The product was fully characterized by IR, NMR, matrix-assisted laser desorption/ionization with time-of-flight mass spectrometry, and single-crystal X-ray analysis. The explosive performance including detonation pressures (P), velocities (D) of DNZTO, and heats of formation were predicted using  gaussian 09  at B3LYP/6-311+G**.

Preparation, crystal structure, thermal behavior, and theoretical studies of N , N ′-dinitro-4, 4′-azo-bis(1,2,4-triazolone) (DNZTO)