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J Phys Chem A. 2016 Jul 7;120(26):4534-41. doi: 10.1021/acs.jpca.6b04245. Epub 2016 Jun 24.

Carbonyl Diisocyanate CO(NCO)2: Synthesis and Structures in Solid State and Gas Phase.

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Ludwig-Maximilians Universität München , Department Chemie, Butenandtstraße 5-13(D), 81377 München, Germany.
Universität Bielefeld , Fakultät für Chemie, Lehrstuhl für Anorganische Chemie und Strukturchemie, Centrum für Molekulare Materialien CM2, Universitätsstraße 25, 33615 Bielefeld, Germany.


A modified synthesis for carbonyl diisocyanate, CO(NCO)2, starting from trichloroisocyanuric acid and diphosgene is described. In addition to the previously reported (13)C NMR resonances, the (15)N 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.


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