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Issue 15, 2016
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Design and synthesis of energetic materials towards high density and positive oxygen balance by N-dinitromethyl functionalization of nitroazoles

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Abstract

A new N-functionalized strategy of nitrogen heterocycles was utilized for the synthesis of nitroazole-based energetic materials, giving rise to a new family of highly dense and oxygen-rich energetic materials. They were characterized by IR spectroscopy, NMR spectroscopy, elemental analysis, DSC, and X-ray diffraction. These new molecules exhibit high densities, moderate to good thermal stabilities, acceptable impact and friction sensitivities, and excellent detonation properties, which suggest potential applications as energetic materials or oxidizers. Interestingly, among tetrazole-based CHNO energetic materials compound 5 has the highest measured density of 1.97 g cm−3 to date. 5c is the first and the only heterocyclic CHNO energetic salt with a positive OB until now. Compounds 5 and 6 exhibit excellent detonation properties (38.5 GPa, 9.22 km s−1; 37.0 GPa, 9.05 km s−1), comparable to the highly explosive HMX. With high OB, the specific impulses of 5, 5b, 5c, and 6c are superior to those of AP and ADN as neat compounds, and the ratio of oxidizer/aluminium/PBAN (%) is 80 : 20 : 0 or 80 : 13 : 7. Furthermore, computational results, BDEs, Mulliken charges and Wiberg bond orders also support the superior qualities of the newly prepared compounds and the design strategy.

Graphical abstract: Design and synthesis of energetic materials towards high density and positive oxygen balance by N-dinitromethyl functionalization of nitroazoles

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Publication details

The article was received on 19 Feb 2016, accepted on 11 Mar 2016 and first published on 11 Mar 2016


Article type: Paper
DOI: 10.1039/C6TA01501H
J. Mater. Chem. A, 2016,4, 5495-5504

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    Design and synthesis of energetic materials towards high density and positive oxygen balance by N-dinitromethyl functionalization of nitroazoles

    X. X. Zhao, S. H. Li, Y. Wang, Y. C. Li, F. Q. Zhao and S. P. Pang, J. Mater. Chem. A, 2016, 4, 5495
    DOI: 10.1039/C6TA01501H

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