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
- 13 March 2007
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 129 (13), 4068-4074
- https://doi.org/10.1021/ja068536t
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.Keywords
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