Synthesis, Structure, and Physicochemical Properties of 3-Iodo-1,3-Dinitroazetidine (IDNAZ)

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A simple and convenient method is developed to synthesize a novel energetic structure: 3-iodo-1,3-dinitroazetidine (IDNAZ). The target compound is obtained in a 68% yield by nitration of 1-(tert-butyl)-3-iodo-3-nitroazetidine with a mixture of nitric acid and trifluoroacetic anhydride in acetonitrile. Quantum chemical calculations are performed for the IDNAZ molecule, and the molecular electrostatic potential distribution is established. The obtained results are discussed together with the X-ray diffraction data for related compounds. All synthesized compounds are fully characterized by 1H and 13C NMR spectroscopy, IR spectroscopy, and electron-impact mass spectrometry. Furthermore, their thermal stability is investigated by differential scanning calorimetry.