Počet záznamů: 1

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

  1. 1.
    0353127 - UOCHB-X 2011 RIV GB eng J - Článek v odborném periodiku
    Dračínský, Martin - Pohl, Radek - Slavětínská, Lenka - Buděšínský, Miloš
    Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones.
    Magnetic Resonance in Chemistry. Roč. 48, č. 9 (2010), s. 718-726 ISSN 0749-1581
    Grant CEP: GA ČR GA203/09/1919
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: NMR * DFT calculations * sulfoxides * 1H * 13C
    Kód oboru RIV: CC - Organická chemie
    Impakt faktor: 1.247, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0192455