DFT computational schemes for 1 H and 13 C NMR chemical shifts of natural products, exemplified by strychnine
© 2019 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 1 vom: 01. Jan., Seite 56-64 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2020
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article 1H and 13C NMR DFT functionals LDBS scheme basis sets strychnine |
| Zusammenfassung: | © 2019 John Wiley & Sons, Ltd. A number of computational schemes based on different Density Functional Theory (DFT) functionals in combination with a number of basis sets were tested in the calculation of 1 H and 13 C NMR chemical shifts of strychnine, as a typical representative of the vitally important natural products, and used as a challenging benchmark and a rigorous test for such calculations. It was found that the most accurate computational scheme, as compared with experiment, was PBE0/pcSseg-4//pcseg-3 characterized by a mean absolute error of 0.07 ppm for the range of about 7 ppm for 1 H NMR chemical shifts and that of only 1.13 ppm for 13 C NMR chemical shifts spread over the range of about 150 ppm. For more practical purposes, including investigation of larger molecules from this series, a much more economical computational scheme, PBE0/pcSseg-2//pcseg-2, characterized by almost the same accuracy and much less computational demand, was recommended |
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| Beschreibung: | Date Completed 27.01.2020 Date Revised 27.01.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4922 |