%0 Generic
%A Zeng, Xiaoqing
%A Gerken, Michael
%A Beckers, Helmut
%A Willner, Helge
%D 2010
%T Synthesis and Characterization of Carbonyl Diazide, OC(N3)2
%U https://acs.figshare.com/articles/dataset/Synthesis_and_Characterization_of_Carbonyl_Diazide_OC_N_sub_3_sub_sub_2_sub_/2721082
%R 10.1021/ic1015143.s002
%2 https://ndownloader.figshare.com/files/4397035
%K matrix IR spectroscopy
%K DFT
%K conformer
%K syn
%K OC
%K room temperature
%X 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% anti−syn versus 88% syn−syn conformer in the gaseous equilibrium mixture at room temperature was estimated by matrix IR spectroscopy. In the crystal structure, only the more stable syn−syn conformer was observed. The preference of the syn−syn configuration was supported by DFT calculations.
%I ACS Publications