Attributes | Values |
---|
rdf:type
| |
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. (en)
|
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 (en)
|
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 (en)
|
skos:notation
| - RIV/61388963:_____/11:00360389!RIV12-AV0-61388963
|
http://linked.open...avai/riv/aktivita
| |
http://linked.open...avai/riv/aktivity
| - P(GA203/09/1919), Z(AV0Z40550506)
|
http://linked.open...iv/cisloPeriodika
| |
http://linked.open...vai/riv/dodaniDat
| |
http://linked.open...aciTvurceVysledku
| |
http://linked.open.../riv/druhVysledku
| |
http://linked.open...iv/duvernostUdaju
| |
http://linked.open...titaPredkladatele
| |
http://linked.open...dnocenehoVysledku
| |
http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/11:00360389
|
http://linked.open...riv/jazykVysledku
| |
http://linked.open.../riv/klicovaSlova
| - NMR; 1H; 13C; in situ oxidation of tertiary amines; calculated chemical shifts; HF; MP2; DFT (en)
|
http://linked.open.../riv/klicoveSlovo
| |
http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
|
http://linked.open...ontrolniKodProRIV
| |
http://linked.open...i/riv/nazevZdroje
| - Magnetic Resonance in Chemistry
|
http://linked.open...in/vavai/riv/obor
| |
http://linked.open...ichTvurcuVysledku
| |
http://linked.open...cetTvurcuVysledku
| |
http://linked.open...vavai/riv/projekt
| |
http://linked.open...UplatneniVysledku
| |
http://linked.open...v/svazekPeriodika
| |
http://linked.open...iv/tvurceVysledku
| - Buděšínský, Miloš
- Dračínský, Martin
- Pohl, Radek
- Slavětínská, Lenka
|
http://linked.open...ain/vavai/riv/wos
| |
http://linked.open...n/vavai/riv/zamer
| |
issn
| |
number of pages
| |
http://bibframe.org/vocab/doi
| |