Author/Authors :
Sikorska، نويسنده , , Ewa and Herance، نويسنده , , Jose R. and Bourdelande، نويسنده , , Jose L. and Khmelinskii، نويسنده , , Igor V. and Williams، نويسنده , , Siân L. and Worrall، نويسنده , , David R. and Nowacka، نويسنده , , Gra?yna and Komasa، نويسنده , , Anna and Sikorski، نويسنده , , Marek، نويسنده ,
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.
