EPR spectra of the trimethyl-1,4-benzoquinone anion-radical: Results of calculations by the density functional method and their comparison with experiment

A. E. Frolov, I. V. Sviryaeva, E. K. Ruuge, B. V. Trubitsin, A. N. Tikhonov

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)1543-1547
Number of pages5
JournalRussian Journal of Physical Chemistry A
Volume84
Issue number9
DOIs
Publication statusPublished - Sep 1 2010
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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