. . . . . "49" . . . . "8"^^ . . . "Pohl, Radek" . "The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides"@en . . . "Bud\u011B\u0161\u00EDnsk\u00FD, Milo\u0161" . . "[06605CC3A2E4]" . "Slav\u011Bt\u00EDnsk\u00E1, Lenka" . "The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides"@en . "0749-1581" . "The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides" . "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." . "NMR; 1H; 13C; in situ oxidation of tertiary amines; calculated chemical shifts; HF; MP2; DFT"@en . . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . "The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides" . . "RIV/61388963:_____/11:00360389" . "10.1002/mrc.2750" . . . . . . . "217335" . "4"^^ . "P(GA203/09/1919), Z(AV0Z40550506)" . . "RIV/61388963:_____/11:00360389!RIV12-AV0-61388963" . "4"^^ . "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 . "Magnetic Resonance in Chemistry" . "000291114500005" . . . "6" . . "Dra\u010D\u00EDnsk\u00FD, Martin" .