DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes
Copyright © 2011 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 49(2011), 7 vom: 01. Juli, Seite 399-404 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 2011 John Wiley & Sons, Ltd. One-bond heteronuclear spin-spin coupling constants (1)J(PX) (X=H, O, S, Se, C and N) between the phosphorus atom and axial and equatorial substituents in dioxaphosphorinanes are computed using density functional theory (DFT). The experimental values of these coupling constants for a variety of substituents can be applied to identify different diastereoisomers. The DFT calculations confirm the systematic trend observed in experiment, and indicate that the computed (1)J(PX) coupling constants are related to the length of the axial and equatorial bonds. A similar relation between the phosphorus chemical shift and the R(PX) bond length appears to be valid, with the exception of selenium substituents |
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| Beschreibung: | Date Completed 04.11.2011 Date Revised 24.06.2011 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2761 |