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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00360389%21RIV12-AV0-61388963
rdf:type
n5:Vysledek skos:Concept
dcterms:description
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. 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.
dcterms:title
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides
skos:prefLabel
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides
skos:notation
RIV/61388963:_____/11:00360389!RIV12-AV0-61388963
n5:predkladatel
n17:ico%3A61388963
n3:aktivita
n10:Z n10:P
n3:aktivity
P(GA203/09/1919), Z(AV0Z40550506)
n3:cisloPeriodika
6
n3:dodaniDat
n15:2012
n3:domaciTvurceVysledku
n8:3603652 n8:7345828 n8:1570889 n8:6236219
n3:druhVysledku
n18:J
n3:duvernostUdaju
n6:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
217335
n3:idVysledku
RIV/61388963:_____/11:00360389
n3:jazykVysledku
n13:eng
n3:klicovaSlova
NMR; 1H; 13C; in situ oxidation of tertiary amines; calculated chemical shifts; HF; MP2; DFT
n3:klicoveSlovo
n4:DFT n4:HF n4:NMR n4:in%20situ%20oxidation%20of%20tertiary%20amines n4:calculated%20chemical%20shifts n4:MP2 n4:1H n4:13C
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[06605CC3A2E4]
n3:nazevZdroje
Magnetic Resonance in Chemistry
n3:obor
n7:CC
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n9:GA203%2F09%2F1919
n3:rokUplatneniVysledku
n15:2011
n3:svazekPeriodika
49
n3:tvurceVysledku
Pohl, Radek Buděšínský, Miloš Slavětínská, Lenka Dračínský, Martin
n3:wos
000291114500005
n3:zamer
n19:AV0Z40550506
s:issn
0749-1581
s:numberOfPages
8
n16:doi
10.1002/mrc.2750