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- W2464555095 abstract "A modified synthesis for carbonyl diisocyanate, CO(NCO)2, starting from trichloroisocyanuric acid and diphosgene is described. In addition to the previously reported 13C NMR resonances, the 15N 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." @default.
- W2464555095 created "2016-07-22" @default.
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- W2464555095 date "2016-06-24" @default.
- W2464555095 modified "2023-09-25" @default.
- W2464555095 title "Carbonyl Diisocyanate CO(NCO)<sub>2</sub>: Synthesis and Structures in Solid State and Gas Phase" @default.
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- W2464555095 doi "https://doi.org/10.1021/acs.jpca.6b04245" @default.
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