Spectroscopy and photophysics of flavin-related compounds: 3-ethyl-lumiflavin

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 so...

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Published inJournal of photochemistry and photobiology. A, Chemistry. Vol. 170; no. 3; pp. 267 - 272
Main Authors Sikorska, Ewa, Herance, Jose R., Bourdelande, Jose L., Khmelinskii, Igor V., Williams, Siân L., Worrall, David R., Nowacka, Grażyna, Komasa, Anna, Sikorski, Marek
Format Journal Article
LanguageEnglish
Published Elsevier B.V 31.03.2005
Subjects
3-Ethyl-lumiflavin
Absorption
TD-DFT
3-Ethyl-lumiflavin
Absorption
TD-DFT
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Summary: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 ( ϕ Δ = 0.55). Radiationless deactivation of the S 1 state in solutions was shown to result in the T 1 state formation.
ISSN:1010-6030
1873-2666
DOI:10.1016/j.jphotochem.2004.08.022