A comprehensive study on the effect of substitution position and solvent effect on absorption and emission characteristics of n-methylindoles via linear response and State-Specific formalisms

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dc.contributor.authorKaraca C.
dc.contributor.authorBardak F.
dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:01:24Z
dc.date.available2024-07-22T08:01:24Z
dc.date.issued2024
dc.description.abstractThe light absorption emission characteristics of n-methylindoles (n = 1–7) have been explored thoroughly by taking solvatochromic, substitution position, and solvation model effects into account. Experimental UV–Vis and Fluorescence spectra were recorded between 200 and 400 nm, and 250–800 nm, respectively, in cyclohexane, dichloromethane, and acetonitrile. Molecular geometry optimizations and excited state calculations were conducted using DFT and TD-DFT methods with a long-range corrected hybrid exchange–correlation functional CAM-B3LYP. Absorption emission characteristics were determined based on the polarizable continuum model accompanied with Linear-Response and State-Specific formalisms. Absorption spectra were resolved using Franck-Condon analysis for a more accurate representation of experimental data and underlying vibronic transitions were determined. Overall, although the Linear-Response and State-Specific approaches provide a quantitative explanation of experimental spectra, the approach used for the calculations can affect the solvent polarity-dependent shifts by nearly an order of magnitude. Besides, the State-Specific model provides slightly better results in the determination of Stokes shifts. The shouldered fluorescence peak observed in weakly polar solvents diminishes at higher polarities indicating the elimination of solute–solute interactions and domination of solute–solvent interactions with increasing solvent polarity. © 2024 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.jphotochem.2024.115469
dc.identifier.issn10106030
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/11440
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectBand structure
dc.subjectContinuum mechanics
dc.subjectExcited states
dc.subjectFluorescence
dc.subjectLight absorption
dc.subjectSolvents
dc.subjectEffect of substitution
dc.subjectEmission
dc.subjectEmission characteristics
dc.subjectFranck-Condon analysis
dc.subjectLinear response
dc.subjectN-methylindole
dc.subjectPosition effect
dc.subjectSolvatochromic shifts
dc.subjectSolvent polarity
dc.subjectState specific
dc.subjectDichloromethane
dc.titleA comprehensive study on the effect of substitution position and solvent effect on absorption and emission characteristics of n-methylindoles via linear response and State-Specific formalisms
dc.typeArticle

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