title: On the photophysics of artificial blue-light photoreceptors: an ab initio study on a flavin-based dye dyad at the level of coupled-cluster response theory.
abstract: The photophysical behavior of a phenothiazine-phenyl-isoalloxazine dye dyad, a model system for blue-light photoreceptors functioning on the basis of photoinduced electron transfer, was investigated by employing a combination of time-dependent density functional and coupled-cluster response theory. A conical intersection between a "bright" locally excited and a "dark" charge-transfer state was found in the low-energy region of the corresponding potential energy surfaces. We propose that, for the solvated dyad, this conical intersection is responsible for the experimentally observed fast fluorescence quenching in that system.
authors.affiliation: Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstrasse 31, D-93040 Regensburg, Germany.
authors.forename: Keyarash
authors.initials: K
authors.lastname: Sadeghian
authors.forename: Martin
authors.initials: M
authors.lastname: Schütz
mesh_terms: D003116:Color; D004396:Coloring Agents / Q000737:chemistry*; D019295:Computational Biology; D005415:Flavins / Q000737:chemistry*; D008027:Light; D008958:Models, Molecular; D008968:Molecular Conformation; D010777:Photochemistry; D010786:Photoreceptor Cells / Q000737:chemistry*; D012997:Solvents
chemical_list: D004396:Coloring Agents; D005415:Flavins; D012997:Solvents