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Experimental and theoretical study of 3-carboxy-5,6-benzocoumarin

Paper ID Volume ID Publish Year Pages File Format Full-Text
28442 44075 2006 9 PDF Available
Title
Experimental and theoretical study of 3-carboxy-5,6-benzocoumarin
Abstract

The electronic absorption and emission spectra of 3-carboxy-5,6-benzocoumarin in organic solvents and in aqueous buffered media are reported and discussed. The experimental data allowed for the estimation of the ground state acidity constant, pKa = 4.6. A significant larger fluorescence quantum yield was found for the undissociated form than for the carboxylate species. The solvent-dependent MO calculations, at both semiempirical and ab initio levels, outlined the role of the solvation processes in the ground state properties especially for the dissociated species. Considering the sequence of states calculated by the AM1 method at the geometry of S0 and S1, the wavelength of the absorption and emission bands were estimated. The agreement is good for the absorption maxima and only satisfactory for the fluorescence bands. The difference in the quantum fluorescence yields for the undissociated and dissociated species was explained in terms of a different probability of the ISC, S1 → T2 process.

Keywords
Coumarin derivatives; Photophysical properties; Solvent-dependent MO calculations
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Experimental and theoretical study of 3-carboxy-5,6-benzocoumarin
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 183, Issues 1–2, 30 September 2006, Pages 89–97
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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Full-text PDF Download
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Any Questions? feel free to contact us