The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
© 2019 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 6 vom: 03. Juni, Seite 532-539 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
|
| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article 1H and 13C NMR DFT Strychnos alkaloids strychnine Alkaloids Carbon Isotopes Protons Carbon-13 FDJ0A8596D |
| Zusammenfassung: | © 2019 John Wiley & Sons, Ltd. The density functional theory calculation of 1 H and 13 C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated 1 H and 13 C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases |
|---|---|
| Beschreibung: | Date Completed 04.08.2021 Date Revised 04.08.2021 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4948 |