Synthesis and theoretical prediction of detonation properties of 3-azido-4-[(4-nitrofurazan-3-yl)-ONN-azoxy]furazan

摘要

The high energy density compound 3-azido-4-[(4-nitrofurazan-3-yl)-ONN-azoxy]furazan was synthesized from 3-amino-4-[(4-azidofurazan-3-yl)-NNO-azoxy]furazan by a catalytic oxidation process. The structure of the compound was characterized by IR, NMR spectroscopy and elemental analysis. The detonation performance of this compound was estimated by using density functional theory and the Monte Carlo method. The calculations predicted the density of the compound was 1.88 g·cm~(-3) the heat of detonation 1780.65 J·g~(-1), the detonation velocity 9150 m·s~(-1), and the detonation pressure 37.46 GPa.