Solvent optimization and conformational flexibility effects on 1 H and 13 C NMR scaling factors
© 2019 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 6 vom: 14. Juni, Seite 576-583 |
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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 Research Support, Non-U.S. Gov't 13C 1H NMR computational NMR density functional theory |
| Zusammenfassung: | © 2019 John Wiley & Sons, Ltd. The effects of including (a) implicit solvent in geometry optimizations, (b) conformationally flexible molecules in test sets, and (c) empirical dispersion D3(BJ) on scaling factors for predicting 1 H and 13 C NMR chemical shifts were explored. Scaling factors with optimizations performed in the gas phase and with a Polarizable Continuum Model (PCM) solvent model were obtained for 12 organic solvents, including 2,2,2-trifluroethanol and chlorobenzene, for which scaling factors have been developed for the first time. Scaling factors for aromatic solvents were split into primary and secondary scaling factors to account for CH-π effects. Including empirical dispersion D3(BJ) did not lead to significant improvement |
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| Beschreibung: | Date Completed 24.05.2021 Date Revised 24.05.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4986 |