Abstract
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.
Item Type: | Journal article |
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Faculties: | Chemistry and Pharmacy > Department of Chemistry |
Subjects: | 500 Science > 540 Chemistry |
ISSN: | 1089-5639 |
Language: | English |
Item ID: | 48176 |
Date Deposited: | 27. Apr 2018, 08:14 |
Last Modified: | 04. Nov 2020, 13:25 |