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Synthesis and Characterization of Carbonyl Diazide, OC(N3)2

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posted on 18.10.2010, 00:00 by Xiaoqing Zeng, Michael Gerken, Helmut Beckers, Helge Willner
The previously recognized “extremely explosive” carbonyl diazide, OC(N3)2, was prepared as a pure compound and unambiguously characterized by gas-phase IR, matrix IR, and Raman spectroscopy and X-ray crystallography for the first time. The pure substance shows remarkable kinetic stability at room temperature in the gaseous, liquid, and solid states. A melting point of 16 °C and vapor pressure of 5.6 mbar at 0 °C were determined. Two planar conformers were found in the gas phase, and a composition of 12% antisyn versus 88% synsyn conformer in the gaseous equilibrium mixture at room temperature was estimated by matrix IR spectroscopy. In the crystal structure, only the more stable synsyn conformer was observed. The preference of the synsyn configuration was supported by DFT calculations.