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

Computational and Theoretical Chemistry（2020）

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摘要

•Hyperfine constants of chrysazin semiquinone in aprotic and protic media.•Theoretical computation of solvent effects on the hyperfine constants.•Calculations in the polarizable continuum solvation models IEFPCM and IPCM.•Combination of solvent cluster and polarizable continuum solvation models.

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关键词

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

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