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This study effectively synthesized N,N'-(diazene-1,2-diylbis(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazine-2,7-diyl)) dinitramide (3) by using 3,5-diamino-1,2,4-triazole as a starting material combining hydrogen bonds (HBs) and strong π-π stacking interaction between layers. Moreover, two fused rings were linked by an azo group to expand the conjugated compound, resulting in a shorter interlayer distance. The new compound and its energetic salts (4–6) were fully characterized through elemental analysis, IR spectroscopy, 1H and 13C NMR spectroscopy, and thermal analysis. The heats of formation and detonation properties of these compounds were calculated using Gaussian 09 and EXPLO5, respectively. The calculated results show that compounds 3–6 have both low impact and friction sensitivities (IS ​> ​40 ​J; FS ​> ​360 ​N) and favorable densities and detonation properties (ρ: 1.81–1.96 ​g·cm−3; vD: 7965–8248 ​m·s−1; p: 24.9–31.4 ​GPa). Therefore, they are promising candidates for high-energy and insensitive explosives.