Article ID Journal Published Year Pages File Type
9605706 Journal of Photochemistry and Photobiology A: Chemistry 2005 6 Pages PDF
Abstract
Electronic structure and singlet-singlet and triplet-triplet absorption spectra of 3-ethyl-lumiflavin were calculated using time-dependent density functional theory (TD-DFT) methods. The measured lower-energy transitions are well reproduced in calculations, which are limited by the neglect of the solvent interactions. All the observable singlet-singlet and triplet-triplet transitions have π-π* character. Singlet oxygen production by the studied compound demonstrated that, similar to other lumiflavins, it is an efficient singlet oxygen sensitizer (ϕΔ = 0.55). Radiationless deactivation of the S1 state in solutions was shown to result in the T1 state formation.
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Physical Sciences and Engineering Chemical Engineering Bioengineering
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