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rdf:type
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Description
| - Tropane, tropinone, pseudopelletierine and cocaine were oxidized in situ in a nuclear magnetic resonance (NMR) tube providing mixtures of exo/endo N-oxides. Observed 13C chemical shifts were correlated with values calculated by gauge-including atomic orbitals density functional theory (DFT) OPBE/6-31G method using DFT B3LYP/6-31G optimized geometries. The same method of 13C chemical shift calculation was applied on series of methyl-substituted 1-methylpiperidines and their epimeric N-oxides described in literature. The results show that using this undemanding calculation method enables assignment of configuration of NO group in N-epimeric saturated heterocyclic N-oxides. The approach enables assigning of the configuration with high degree of certainty even if NMR data of only one isomer are available. An improved method of in situ oxidation of starting amines in an NMR tube is also described.
- Tropane, tropinone, pseudopelletierine and cocaine were oxidized in situ in a nuclear magnetic resonance (NMR) tube providing mixtures of exo/endo N-oxides. Observed 13C chemical shifts were correlated with values calculated by gauge-including atomic orbitals density functional theory (DFT) OPBE/6-31G method using DFT B3LYP/6-31G optimized geometries. The same method of 13C chemical shift calculation was applied on series of methyl-substituted 1-methylpiperidines and their epimeric N-oxides described in literature. The results show that using this undemanding calculation method enables assignment of configuration of NO group in N-epimeric saturated heterocyclic N-oxides. The approach enables assigning of the configuration with high degree of certainty even if NMR data of only one isomer are available. An improved method of in situ oxidation of starting amines in an NMR tube is also described. (en)
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Title
| - 13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides
- 13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides (en)
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skos:prefLabel
| - 13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides
- 13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides (en)
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skos:notation
| - RIV/61388963:_____/12:00378932!RIV13-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/09/1919), Z(AV0Z40550506)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/12:00378932
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - NMR; 13C; 1H; saturated heterocyclic N-oxides; chemical shift calculations; DFT (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Magnetic Resonance in Chemistry
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Buděšínský, Miloš
- Dračínský, Martin
- Pohl, Radek
- Slavětínská, Lenka
- Vaněk, Václav
- Potmischil, F.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://bibframe.org/vocab/doi
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