Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid
Copyright 2004 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 42(2004), 5 vom: 20. Mai, Seite 445-52 |
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| Weitere Verfasser: | , , , , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Comparative Study Evaluation Study Journal Article Validation Study Organophosphorus Compounds Powders phenylphosphonic acid BYD76T2868 |
| Zusammenfassung: | Copyright 2004 John Wiley & Sons, Ltd. 1H, 13C, 17O and 31P NMR parameters, including chemical shift tensors and quadrupolar parameters for 17O, were calculated for phenylphosphonic acid, C6H5PO(OH)2, under periodic boundary conditions. The results are in very good agreement with experimental data and permit the unambiguous assignment of all the sites present in the structure. In particular, the 17O NMR parameters of the P=O and P-OH environments were precisely determined, which should help in the characterization of the bonding mode of phosphonate molecules in hybrid solids. Moreover, the effect of intermolecular interactions on the NMR parameters were investigated by comparing the results of the calculations in the crystal and in an isolated molecule of phenylphosphonic acid |
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| Beschreibung: | Date Completed 15.03.2005 Date Revised 10.12.2019 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |