17O NMR studies on ?-diamides

Cerioni, Giovanni; Giumanini, Angelo G.; Verardo, Giancarlo

doi:10.1002/(sici)1099-1395(199806)11:6<387::aid-poc11>3.0.co;2-b

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2006

2009

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Cited by 15 publications

References 30 publications

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17O NMR spectra of α-diesters

Cerioni

Uccheddu

2006

Magn. Reson. Chem.

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17O NMR spectra of title compounds were measured at natural abundance in acetonitrile solutions. Intercarbonyl dihedral angles have been estimated by molecular mechanics, which show invariance except in one case. Because of this invariance, contrary to other alpha-dicarbonyl compounds, a correlation between chemical shifts and dihedral intercarbonyl angles could not be developed. Spectroscopic and computational results allowed us to evaluate other conformational features.

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17O NMR spectra of α-diesters

Cerioni

Uccheddu

2006

Magn. Reson. Chem.

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Torsion angle relationship of the ¹⁷O NMR chemical shift in α,β‐unsaturated carbonyl compounds

Mocci¹

2009

Magnetic Reson in Chemistry

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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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