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.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Autor*in
Klapoetke, Thomas M.;
Krumm, Burkhard;
Rest, Sebastian;
Scharf, Regina;
Schwabedissen, JanUniBi;
Stammler, Hans-GeorgUniBi;
Mitzel, Norbert W.UniBi
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
2016
Zeitschriftentitel
JOURNAL OF PHYSICAL CHEMISTRY A
Band
120
Ausgabe
26
Seite(n)
4534-4541
ISSN
1089-5639
Page URI
https://pub.uni-bielefeld.de/record/2905148
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, Thomas M., Krumm, Burkhard, Rest, Sebastian, Scharf, Regina, Schwabedissen, Jan, Stammler, Hans-Georg, and Mitzel, Norbert 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.
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.
Daten bereitgestellt von European Bioinformatics Institute (EBI)
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
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
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
Li D, Schwabedissen J, Stammler HG, Mitzel NW, Willner H, Zeng X., Phys Chem Chem Phys 18(37), 2016
PMID: 27711553
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
Liu Q, Li H, Wu Z, Li D, Beckers H, Rauhut G, Zeng X., Chem Asian J 11(20), 2016
PMID: 27558908
References
Daten bereitgestellt von Europe PubMed Central.
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Quellen
PMID: 27341337
PubMed | Europe PMC
Suchen in
Google Scholar