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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F14%3A10272022%21RIV15-MSM-11310___
rdf:type
skos:Concept n18:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1016/j.tet.2014.04.047
dcterms:description
The six-membered saturated heterocycles-4-tert-butyl-1 -methylpiperidine, 4-tert-butyl-1methylphosphine, 4-tert-butyl-tetrahydro-2H-thiopyran, and 4-tert-butyl-tetrahydro-2H-selenopyran were prepared as suitable model compounds with well-defined geometry for an NMR study of their oxidation products. The corresponding epimeric N-oxides, phosphinoxides, sulfoxides, and selenoxides were obtained by standard chemical preparation and also by in situ oxidation with meta-chloroperbenzoic acid directly in the NMR tube. The experimental H-1 and C-13 chemical shifts were compared with corresponding calculated data obtained by CIAO approach with DFT, MP2, and HF methods and various basis sets. The correlation of experimental versus calculated data showed the possibility to determine the stereochemistiy of the epimeric oxidation products using fast DFT B3LYP/6-31G* method for both geometry optimization and NMR chemical shifts calculation. The six-membered saturated heterocycles-4-tert-butyl-1 -methylpiperidine, 4-tert-butyl-1methylphosphine, 4-tert-butyl-tetrahydro-2H-thiopyran, and 4-tert-butyl-tetrahydro-2H-selenopyran were prepared as suitable model compounds with well-defined geometry for an NMR study of their oxidation products. The corresponding epimeric N-oxides, phosphinoxides, sulfoxides, and selenoxides were obtained by standard chemical preparation and also by in situ oxidation with meta-chloroperbenzoic acid directly in the NMR tube. The experimental H-1 and C-13 chemical shifts were compared with corresponding calculated data obtained by CIAO approach with DFT, MP2, and HF methods and various basis sets. The correlation of experimental versus calculated data showed the possibility to determine the stereochemistiy of the epimeric oxidation products using fast DFT B3LYP/6-31G* method for both geometry optimization and NMR chemical shifts calculation.
dcterms:title
Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts
skos:prefLabel
Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts
skos:notation
RIV/00216208:11310/14:10272022!RIV15-MSM-11310___
n3:aktivita
n19:I n19:P
n3:aktivity
I, P(GA13-24880S), P(GA203/09/1919)
n3:cisloPeriodika
25
n3:dodaniDat
n5:2015
n3:domaciTvurceVysledku
n8:3157962
n3:druhVysledku
n7:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
10830
n3:idVysledku
RIV/00216208:11310/14:10272022
n3:jazykVysledku
n17:eng
n3:klicovaSlova
X-ray structures; quantum chemical calculations; NMR; configuration; oxidation products; Se); S; P; six-membered saturated heterocycles (N
n3:klicoveSlovo
n11:P n11:NMR n11:X-ray%20structures n11:Se%29 n11:S n11:six-membered%20saturated%20heterocycles%20%28N n11:configuration n11:quantum%20chemical%20calculations n11:oxidation%20products
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[841BD2A56ABE]
n3:nazevZdroje
Tetrahedron
n3:obor
n15:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
8
n3:projekt
n6:GA13-24880S n6:GA203%2F09%2F1919
n3:rokUplatneniVysledku
n5:2014
n3:svazekPeriodika
70
n3:tvurceVysledku
Budešínský, Miloš Vaněk, Václav Sychrovský, Vladimír Pohl, Radek Dračínský, Martin Pícha, Jan Poštová-Slavětínská, Lenka Císařová, Ivana
n3:wos
000336699900006
s:issn
0040-4020
s:numberOfPages
16
n20:doi
10.1016/j.tet.2014.04.047
n13:organizacniJednotka
11310