About: The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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	P Z
http://linked.open...avai/riv/aktivity	P(GA203/09/1919), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Buděšínský, Miloš Dračínský, Martin Pohl, Radek Slavětínská, Lenka
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	217335
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00360389
http://linked.open...riv/jazykVysledku	eng - angličtina
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	NMR DFT MP2 13C 1H HF calculated chemical shifts in situ oxidation of tertiary amines
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[06605CC3A2E4]
http://linked.open...i/riv/nazevZdroje	Magnetic Resonance in Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Development of methods for configuration determination at chiral sulfur, nitrogen or phosphorus atom using NMR spectroscopy and ab initio calculations
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	49
http://linked.open...iv/tvurceVysledku	Buděšínský, Miloš Dračínský, Martin Pohl, Radek Slavětínská, Lenka
http://linked.open...ain/vavai/riv/wos	000291114500005
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0749-1581
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/mrc.2750

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