Torsion angle relationship of the (17)O NMR chemical shift in alpha,beta-unsaturated carbonyl compounds
Copyright (c) 2009 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 47(2009), 10 vom: 07. Okt., Seite 862-7 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Ketones Oxygen Isotopes |
| Zusammenfassung: | Copyright (c) 2009 John Wiley & Sons, Ltd. The torsion angle effect on the isotropic shielding of (17)O nucleus in alpha,beta-unsaturated carbonyl groups is studied by means of density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBE0 functional together with the 6-311G(d,p) basis set for geometry optimization, and the 6-311+G(2d,p) basis set for calculating the NMR shielding with the gauge-including atomic orbitals (GIAO) method.This study adds new information on the sensitivity of the (17)O nucleus to conformational changes, revealing a strong dependence of the (17)O NMR chemical shift on the dihedral angle between the carbonyl and the vinyl moiety in all studied compounds; remarkable differences are observed with the data reported for alpha-diketones |
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| Beschreibung: | Date Completed 26.01.2010 Date Revised 21.09.2009 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2488 |