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.
OriginalsprogEngelsk
Artikelnummer112878
TidsskriftComputational and Theoretical Chemistry
Vol/bind2020
Udgave nummer1185
Antal sider5
ISSN2210-271X
DOI
StatusUdgivet - 1 sep. 2020

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