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The determination of sulfoxide configuration in five-membered rings using NMR spectroscopy and DFT calculations
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SYSNO ASEP 0368029 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The determination of sulfoxide configuration in five-membered rings using NMR spectroscopy and DFT calculations Author(s) Dračínský, Martin (UOCHB-X) RID, ORCID
Pohl, Radek (UOCHB-X) RID, ORCID
Slavětínská, Lenka (UOCHB-X) RID
Hřebabecký, Hubert (UOCHB-X) RID, ORCID
Buděšínský, Miloš (UOCHB-X) RID, ORCIDNumber of authors 5 Source Title Tetrahedron Asymmetry. - : Elsevier - ISSN 0957-4166
Roč. 22, 18/19 (2011), s. 1797-1808Number of pages 12 s. Language eng - English Country GB - United Kingdom Keywords NMR spectroscopy ; DFT calculations ; sulfoxides Subject RIV CC - Organic Chemistry R&D Projects GA203/09/1919 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000298534500016 DOI 10.1016/j.tetasy.2011.10.010 Annotation Cyclic five-membered ring sulfoxides and sulfones were prepared by a stepwise in situ oxidation of the corresponding sulfides with meta-chloroperbenzoic acid in an NMR tube. DFT calculated 13C chemical shifts induced by oxidation were in very good agreement with the experimental data and could be used to determine the oxidation state of the sulfur atom and to distinguish between the diastereoisomeric sulfoxides and allowed configuration determination. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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