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Information × Registration Number 0226U002530, (0125U002315) , R & D reports Title Molecular design and crystal engineering for new generation of energetic materials based upon nitroazoles popup.stage_title Синтез та ідентифікація органічних і координаційних сполук Head Domasevych Kostiantyn V., Доктор хімічних наук Registration Date 26-02-2026 Organization Taras Shevchenko National University of Kyiv popup.description1 To develop organic and organo-inorganic compounds based upon nitroazoles and establish trends in their crystal structure and physico-chemical properties as novel energetic materials that satisfy current needs for efficiency and safety. popup.description2 Objects of the study: Synthetic methods toward energetic derivatives of pyrazole and 1,2,4-triazole, crystal structure of energetic organic compounds, ionic and coordination compounds thereof, thermal stability. Aim of the work: To develop new nitro sustituted species and to establish their utility for designing structure of enegretic materials through the methodology of supramolecular synthesis; to determine mode of intermolecular interactions in the crystals and thermal stability of new materials. Methods: Chemical and physico-chemical methods (microanalysis, IR, NMR, X-ray structure analysis, differential thermal analysis). New methods were developod for the synthesis of energetic pyrazole and 1,2,4-triazole derivatives. These were optimized with regard to chemical yields, stoichiometry, temperature and duration of processes. The nitro derivatives were exploited as moleclar building blocks for organic, ionic and coordination compounds through self-assembly reactions yielding a range of “supramolecular synthons”, which were categorized with the research for crystal arrangements in the structures of nitroazoles. Characterisation of the products was based upon microanalysis, spectroscopy, X-ray structure and thermal stabiltiy studies. Preliminary sensitivity and detonation tests for selected species suggest appropriate and encouraging parameters allowing identification of the matherials as less-sensitive and thermal stable secondary explosives with the close industrial prototype being HNS. The heavy metal derivatives of polynitropyrazoles are typical primary explosives with the corresponding parameters approaching those for LS, while isomorphic substitution of the cations could be employed for gradual flegmatisation of the explosive materials to fit their sensitivities to safety demands. X-ray structure data reveal particlular versatility of the systems, which display polymorphism, polytypism, hydrate polystoicheometry and isomorphic substitution. Product Description popup.authors Senchyk Hanna A. Khomenko Dmytro M. Ponomarova Vira V. Lysenko Andrii B. popup.nrat_date 2026-02-26 Close