Abstract
Constants of the isotropic hyperfine interaction of an unpaired electron with the hydrogen nuclei of the trimethyl-1,4-benzoquinone anion-radical were calculated using the density functional method. The EPR spectrum of the radical was simulated on the basis of these calculations, which were in good agreement with the experimental EPR spectrum of trimethyl-1,4-benzosemiquinone dissolved in dimethylsulfoxide.
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Original Russian Text © A.E. Frolov, I.V. Sviryaeva, E.K. Ruuge, B.V. Trubitsin, A.N. Tikhonov, 2010, published in Zhurnal Fizicheskoi Khimii, 2010, Vol. 84, No. 9, pp. 1694–1698.
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Frolov, A.E., Sviryaeva, I.V., Ruuge, E.K. et al. EPR spectra of the trimethyl-1,4-benzoquinone anion-radical: Results of calculations by the density functional method and their comparison with experiment. Russ. J. Phys. Chem. 84, 1543–1547 (2010). https://doi.org/10.1134/S0036024410090189
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DOI: https://doi.org/10.1134/S0036024410090189