Chrysazin semiquinone radical anion: A theoretical study of the influence of the solvent on the electron spin resonance spectrum

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Abstract

The strong influence of the solvent on the hyperfine coupling constants of the semiquinone radical anion derived from chrysazin (1,8-dihydroxy-9,10-anthraquinone) was investigated by theoretical calculations, using the polarizable continuum models IEFPCM and IPCM. The current implementation of the popular IEFPCM model does not describe the influence of specific interactions between solute and solvent molecules. This model thus requires incorporation of hydrogen-bonded solute-solvent clusters to approximate the situation in alcoholic and aqueous solvents. The results using the IPCM model suggest that it may be used as a tool to simulate the effect of rapidly changing formation and breaking of solute-solvent complexes by means of an average electrostatic reaction field at the position of the solute species, thus approximating the influence of specific effects within the polarizable continuum picture.
Original languageEnglish
Article number112878
JournalComputational and Theoretical Chemistry
Volume1185
Number of pages5
ISSN2210-271X
DOIs
Publication statusPublished - 1 Sep 2020

Keywords

  • Hyperfine coupling constants
  • Solvent sensitivities
  • Aprotic and protic solvents
  • Hydrogen bonding
  • Polarizable continuum models (PCM)
  • Discreet-continuum solvation models

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