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Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones

SYSNO ASEP	0353127
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones
Author(s)	Dračínský, Martin (UOCHB-X)_{RID, ORCID} Pohl, Radek (UOCHB-X)_{RID, ORCID} Slavětínská, Lenka (UOCHB-X)_RID Buděšínský, Miloš (UOCHB-X)_{RID, ORCID}
Number of authors	4
Source Title	Magnetic Resonance in Chemistry. - : Wiley - ISSN 0749-1581 Roč. 48, č. 9 (2010), s. 718-726
Number of pages	9 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	NMR ; DFT calculations ; sulfoxides ; 1H ; 13C
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	000281263300008
DOI	10.1002/mrc.2658
Annotation	A series of model sulfides was oxidized to sulfoxides and sulfones. The correlation between observed and calculated (DFT B3LYP/6-31G*) chermical shifts is very good for carbon atoms and less satisfactory for hydrogen atoms. Calculated 13C chemical shifts induced by oxidation agree even better with experimental values and can be used to determine the oxidation state of sulfur atom.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2011

Number of the records: 1