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

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• 作者：Thomas M. Klapötke ; Burkhard Krumm ; Sebastian Rest ; Regina Scharf ; Jan Schwabedissen ; Hans-Georg Stammler ; Norbert W. Mitzel
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 7, 2016
• 年：2016
• 卷：120
• 期：26
• 页码：4534-4541
• 全文大小：433K
• 年卷期：0
• ISSN：1520-5215

文摘

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.