Synthesis,Structure, Chemical and Energetic Characterization of 1,3‐Dinitramino‐2‐nitroxy‐propane |
| |
Authors: | Thomas M Klapötke Prof Dr Alexander Penger Susanne Scheutzow Luká? Vejs |
| |
Institution: | 1. Munich, Department of Chemistry and Biochemistry, Ludwig‐Maximilian University Munich;2. Current address: Univ. of Pardubice, Faculty of Chemical Technology, 53210 Pardubice, Czech Republic |
| |
Abstract: | The title compound, 1,3‐dinitramino‐2‐nitroxy‐propane ( 1 ) was prepared in high yield (85 %) and characterized by multinuclear NMR (1H, 13C, 14N) and vibrational (IR, Raman) spectroscopy. The molecular structure in the solid state was elucidated by single crystal X‐ray diffraction. 1 crystallizes in the orthorhombic space group Pnma with a crystal density of ρ = 1.798 g cm?3. Compound 1 melts at 166 °C and decomposes at 168 °C. The impact (7 J), friction (96 N) and electrostatic discharge sensitivities (0.6 J) were determined experimentally. The detonation parameters of 1 were calculated using a combined quantum chemical (CBS‐4M) calculation and a chemical equilibrium calculation based on the steady‐state model of detonation: Q = ?5998 kJ kg?1, P = 339 kbar, D = 8895 m s?1. The experimentally determined detonation velocity (fiber optic method) agrees well with the calculated values. In comparison with picric acid (PA) and nitropenta (PETN), compound 1 shows superior detonation characteristics when detonated in a confined space. |
| |
Keywords: | Ab initio calculations Explosives Nitramines Structure elucidation Thermochemistry Crystal structures |
|
|