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RESEARCH PRODUCT
Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals.
Steven L. FiedlerJussi Elorantasubject
Models MolecularMagnetic Resonance SpectroscopyFree RadicalsRadicalMolecular ConformationPolarizable continuum modelMolecular physicsSensitivity and Specificitylaw.inventionlawImpurityComputational chemistryElectric ImpedanceGeneral Materials ScienceComputer SimulationSpectroscopyElectron paramagnetic resonanceBinding SitesChemistryIsotropyQuinonesReproducibility of ResultsGeneral ChemistrySolventKineticsSolventsAnisotropyDensity functional theoryArtifactsdescription
The effects of solvent dielectric response on the isotropic hyperfine coupling constants of the 1,4-benzoquinone, 1,4-naphthoquinone and 9,10-anthraquinone anions and 1,4-naphthalenediol cation radicals were studied by electron spin resonance (ESR) spectroscopy and by the theoretical density functional method within the polarizable continuum model. Experimental results demonstrate that the isotropic hyperfine coupling constants can be obtained with high accuracy and that the effects of solvent impurities can be minimized by careful sample preparation. The results obtained correlate well with theoretical predictions from density functional theory calculations. For 1,4-naphthalenediol both the solvent dielectric response as well as rotational averaging of the hydroxy groups were calculated. The overall results highlight the importance of static and dynamic perturbations to the couplings and aid in the assignation process of the couplings to specific magnetic nuclei. Copyright © 2004 John Wiley & Sons, Ltd.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-12-14 | Magnetic resonance in chemistry : MRC |