Synthesis and Properties for Benzotriazole Nitrogen Oxides (BTzO) and Tris[1,2,4]triazolo[1,3,5]triazine Derivatives

Herein we first report a novel method of synthesis fused ring nitrogen-enriched compounds by intramolecular cyclization reaction. Some of them were characterized by IR, 1 H and 13 C NMR spectroscopy. Most of them exhibit outstanding positive heat of formation (155-376 kJ/mol). Densities of these compounds fall in the range between 1.7321-1.8847 g.cm -1 , which places them in a class of relatively dense energetic materials. Their physical properties were evaluated by Gaussian 09, and EXPLO5 6.02 calculations. Their detonation velocities and pressures were calculated to fall in the range of 6713-8441 m.s-1 and 14.47-30.61 Gpa.