The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions

II. A theoretical investigation of the hyperfine constants of radicals derived from chrysazin and anthralin

Research output: Other contributionNet publication - Internet publicationResearch

Abstract

The hyperfine constants of the chrysazin radical anion and the anthralin-10-yl radical were studied by UB3LYP Density Functional Theory (DFT) calculations, using the basis sets EPR-II or EPR-III and representing the influence of the solvent by the Isodensity Polarizable Continuum Model (IPCM). The proton hyperfine constants predicted for the chrysazin semiquinone radical anion were highly sensitive to the assumed dielectric constant ε of the solvent continuum, inverting the relative magnitudes of the hyperfine constants and thereby leading to agreement with the observed data published by Stegmann and associates. The C-13 hyperfine constants were found to be extremely sensitive to the solvent effect.
Original languageEnglish
Publication dateNov 2013
DOIs
Publication statusPublished - Nov 2013

Cite this

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title = "The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions: II. A theoretical investigation of the hyperfine constants of radicals derived from chrysazin and anthralin",
abstract = "The hyperfine constants of the chrysazin radical anion and the anthralin-10-yl radical were studied by UB3LYP Density Functional Theory (DFT) calculations, using the basis sets EPR-II or EPR-III and representing the influence of the solvent by the Isodensity Polarizable Continuum Model (IPCM). The proton hyperfine constants predicted for the chrysazin semiquinone radical anion were highly sensitive to the assumed dielectric constant ε of the solvent continuum, inverting the relative magnitudes of the hyperfine constants and thereby leading to agreement with the observed data published by Stegmann and associates. The C-13 hyperfine constants were found to be extremely sensitive to the solvent effect.",
author = "Jens Spanget-Larsen",
year = "2013",
month = "11",
doi = "10.13140/2.1.2243.2329",
language = "English",
type = "Other",

}

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T1 - The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions

T2 - II. A theoretical investigation of the hyperfine constants of radicals derived from chrysazin and anthralin

AU - Spanget-Larsen, Jens

PY - 2013/11

Y1 - 2013/11

N2 - The hyperfine constants of the chrysazin radical anion and the anthralin-10-yl radical were studied by UB3LYP Density Functional Theory (DFT) calculations, using the basis sets EPR-II or EPR-III and representing the influence of the solvent by the Isodensity Polarizable Continuum Model (IPCM). The proton hyperfine constants predicted for the chrysazin semiquinone radical anion were highly sensitive to the assumed dielectric constant ε of the solvent continuum, inverting the relative magnitudes of the hyperfine constants and thereby leading to agreement with the observed data published by Stegmann and associates. The C-13 hyperfine constants were found to be extremely sensitive to the solvent effect.

AB - The hyperfine constants of the chrysazin radical anion and the anthralin-10-yl radical were studied by UB3LYP Density Functional Theory (DFT) calculations, using the basis sets EPR-II or EPR-III and representing the influence of the solvent by the Isodensity Polarizable Continuum Model (IPCM). The proton hyperfine constants predicted for the chrysazin semiquinone radical anion were highly sensitive to the assumed dielectric constant ε of the solvent continuum, inverting the relative magnitudes of the hyperfine constants and thereby leading to agreement with the observed data published by Stegmann and associates. The C-13 hyperfine constants were found to be extremely sensitive to the solvent effect.

U2 - 10.13140/2.1.2243.2329

DO - 10.13140/2.1.2243.2329

M3 - Net publication - Internet publication

ER -