A low-temperature dynamic 1 H, 13 C, and 77 Se NMR study of 2,2'-selenodicyclohexanol
© 2021 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 60(2022), 1 vom: 13. Jan., Seite 165-171 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article 2,2′-selenodicyclohexanol barrier to rotation conformational analysis low-temperature 1H, 13C, and 77Se NMR study quantum chemical calculations |
| Zusammenfassung: | © 2021 John Wiley & Sons, Ltd. 2,2'-Selenodicyclohexanol 1 was shown to exist as two (all-trans-achiral and all-trans-chiral) stereoisomers with all C-Se and C-OH bonds in equatorial orientations. When the temperature is lowered, the 1 H, 13 C, and 77 Se NMR spectra exhibit a strongly one-sided dynamic process, which involves sterically hindered rotation about the C-Se bond. Structures, free energy differences of the rotamers ΔG°, and the rotational barrier were determined and confirmed by quantum chemical calculations at the M06-2X/6-311++G**, M06-2X/cc-pVTZ, and MP2/6-311+G** levels of theory |
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| Beschreibung: | Date Completed 03.01.2022 Date Revised 03.01.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.5209 |