Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9605706 | Journal of Photochemistry and Photobiology A: Chemistry | 2005 | 6 Pages |
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 Ï-Ï* character. Singlet oxygen production by the studied compound demonstrated that, similar to other lumiflavins, it is an efficient singlet oxygen sensitizer (ÏÎÂ =Â 0.55). Radiationless deactivation of the S1 state in solutions was shown to result in the T1 state formation.
Keywords
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Bioengineering
Authors
Ewa Sikorska, Jose R. Herance, Jose L. Bourdelande, Igor V. Khmelinskii, Siân L. Williams, David R. Worrall, Grażyna Nowacka, Anna Komasa, Marek Sikorski,