Abstract

AbstractThe electronic spectra (absorption and fluorescence) of a series of benzazole dyes substituted with a diallylamino group have been investigated employing the time‐dependent density functional formalism (TDDFT) including solvent effects by coupling with a continuum solvation model (PCM). UV‐Vis and steady‐state fluorescence in solution were applied in order to characterize its photophysical behavior. The benzazoles are fluorescent in the blue‐red region under UV radiation and presented the largest Stokes shift reported until now for this class of compounds (180–214 nm). The calculated values are in excellent agreement with the experimental results. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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