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.

Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Zeitschriftenaufsatz | Veröffentlicht | Englisch
Autor
; ; ; ; ; ;
Abstract / Bemerkung
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.
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF PHYSICAL CHEMISTRY A
Band
120
Zeitschriftennummer
26
Seite
4534-4541
ISSN
PUB-ID

Zitieren

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.

3 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Heterocumulene Sulfinyl Radical OCNSO.
Wu Z, Liu Q, Xu J, Sun H, Li D, Song C, Andrada DM, Frenking G, Trabelsi T, Francisco JS, Zeng X., Angew Chem Int Ed Engl 56(8), 2017
PMID: 28074625
Photolysis of Carbonyl Diisocyanate: Generation of Isocyanatocarbonyl Nitrene and Diazomethanone.
Liu Q, Li H, Wu Z, Li D, Beckers H, Rauhut G, Zeng X., Chem Asian J 11(20), 2016
PMID: 27558908
Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state.
Li D, Schwabedissen J, Stammler HG, Mitzel NW, Willner H, Zeng X., Phys Chem Chem Phys 18(37), 2016
PMID: 27711553

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 27341337
PubMed | Europe PMC

Suchen in

Google Scholar