Počet záznamů: 1
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides
0360389 - UOCHB-X 2012 RIV GB eng J - Článek v odborném periodiku
Pohl, Radek - Dračínský, Martin - Slavětínská, Lenka - Buděšínský, Miloš
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides.
Magnetic Resonance in Chemistry. Roč. 49, č. 6 (2011), s. 320-327 ISSN 0749-1581
Grant CEP: GA ČR GA203/09/1919
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: NMR * 1H * 13C * in situ oxidation of tertiary amines * calculated chemical shifts * HF * MP2 * DFT
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 1.437, rok: 2011
A series of model tertiary amines were oxidized in situ in an NMR tube to amine N-oxides and their 1H and 13C NMR spectra were recorded. Next, the chemical shifts induced by oxidation (.delta.)were calculated using different GIAO methods investigating the influence of the method [Hartree-Fock (HF), Moeller-Plesset perturbation, density functional theory (DFT)], the functional applied in the DFT (B3LYP, BPW, OPBE,OPW91) and the basis set used [6-31G*, 6-311G**, 6-311++G** and 6-311++G(3df,3pd)]. The best results were obtained with the HF/6-311++G** and OPBE/6-311++G** methods. The computation/experiment comparison approach was used for the configuration prediction of chiral amine N-oxides -(R) and (S)-agroclavine-6-N-oxide.
Trvalý link: http://hdl.handle.net/11104/0197957