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

Photochemical & Photobiological Sciences Pub Date: 2005-05-11 DOI: 10.1039/B503898G

Abstract

Molecular structure, spectroscopic and photophysical data for the singlet state of 3-benzyl-lumiflavin in different solvents are presented. Theoretical studies concerning singlet–singlet and triplet–triplet excitation energies were carried out using time-dependent density functional theory (TD-DFT) calculations. These predictions are in good agreement with the experimental results, which reflect the solvent interactions. All the observable singlet–singlet transitions have π–π* character. The title compound appears to be an efficient sensitizer of the production of singlet oxygen (?Δ = 0.53). The crystal structure of 3-benzyl-lumiflavin is also presented, along with its solid-state photophysical data.

Graphical abstract: Spectroscopy and photophysics of flavin-related compounds: 3-benzyl-lumiflavin
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