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

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.

此前被识别为“极具爆炸性”的羰基叠氮化合物OC(N3)2，经纯化后首次通过气相红外光谱、基质红外光谱、拉曼光谱和X射线晶体学对其进行了明确表征。该纯物质在室温下气态、液态和固态均表现出显著的动力学稳定性。确定了其熔点为16°C，以及0°C时的蒸汽压为5.6 mbar。在气相中发现了两种平面构象，并通过基质红外光谱估计，在室温下的气态平衡混合物中，反式-顺式构象的比例为12%对88%。在晶体结构中，仅观察到更稳定的顺式-顺式构象。DFT计算支持了顺式构象的偏好。