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

Klapoetke TM, Krumm B, Rest S, Scharf R, Schwabedissen J, Stammler H-G, Mitzel NW (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(26): 4534-4541.

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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.
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Klapoetke TM, Krumm B, Rest S, et al. Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY A. 2016;120(26):4534-4541.
Klapoetke, T. M., Krumm, B., Rest, S., Scharf, R., Schwabedissen, J., Stammler, H. - G., & Mitzel, N. W. (2016). Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY A, 120(26), 4534-4541. doi:10.1021/acs.jpca.6b04245
Klapoetke, T. M., Krumm, B., Rest, S., Scharf, R., Schwabedissen, J., Stammler, H. - G., and Mitzel, N. W. (2016). Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY A 120, 4534-4541.
Klapoetke, T.M., et al., 2016. Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY A, 120(26), p 4534-4541.
T.M. Klapoetke, et al., “Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, 2016, pp. 4534-4541.
Klapoetke, T.M., Krumm, B., Rest, S., Scharf, R., Schwabedissen, J., Stammler, H.-G., Mitzel, N.W.: Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase. JOURNAL OF PHYSICAL CHEMISTRY A. 120, 4534-4541 (2016).
Klapoetke, Thomas M., Krumm, Burkhard, Rest, Sebastian, Scharf, Regina, Schwabedissen, Jan, Stammler, Hans-Georg, and Mitzel, Norbert W. “Carbonyl Diisocyanate CO(NCO)(2): Synthesis and Structures in Solid State and Gas Phase”. JOURNAL OF PHYSICAL CHEMISTRY A 120.26 (2016): 4534-4541.
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