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Klapötke, Thomas M.; Krumm, Burkhard; Rest, Sebastian; Scharf, Regina; Schwabedissen, Jan; Stammier, Hans-Georg; Mitzel, Norbert W. (2016): Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. In: Journal of Physical Chemistry A, Vol. 120, No. 26: pp. 4534-4541
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A modified synthesis for carbonyl diisocyanate, CO(NCO)(2), starting from trichloroisocyanuric acid and diphosgene is described. In addition to the previously reported C-13 NMR resonances, the N-15 NMR shift is determined for the first time. The structure in the solid state was determined by X-ray diffraction (XRD) on in situ grown crystals, that in the gas phase was experimentally determined by electron diffraction (GED) and for single molecules theoretically by quantum-chemical calculations. The structures are compared and discussed with related systems. Quantum-chemical calculations as well as GED and XRD prove syn-syn to be the conformation of lowest energy. In quantum-chemical calculations and GED the presence of a syn-anti conformer was confirmed and the structure of this conformer was determined.