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. © 2004 Elsevier B.V. All rights reserved.
|Journal||Journal of Photochemistry and Photobiology A: Chemistry|
|Publication status||Published - 31 Mar 2005|
Sikorska, E., Herance, J. R., Bourdelande, J. L., Khmelinskii, I. V., Williams, S. L., Worrall, D. R., Nowacka, G., Komasa, A., & Sikorski, M. (2005). Spectroscopy and photophysics of flavin-related compounds: 3-ethyl-lumiflavin. Journal of Photochemistry and Photobiology A: Chemistry, 170(3), 267-272. https://doi.org/10.1016/j.jphotochem.2004.08.022