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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2488
|2 doi
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|a eng
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|a Mocci, Francesca
|e verfasserin
|4 aut
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|a Torsion angle relationship of the (17)O NMR chemical shift in alpha,beta-unsaturated carbonyl compounds
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|c 2009
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 26.01.2010
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|a Date Revised 21.09.2009
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright (c) 2009 John Wiley & Sons, Ltd.
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|a 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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|a Journal Article
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|a Ketones
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|a Oxygen Isotopes
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|t Magnetic resonance in chemistry : MRC
|d 1985
|g 47(2009), 10 vom: 07. Okt., Seite 862-7
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|u http://dx.doi.org/10.1002/mrc.2488
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