Sadeghian, Keyarash and Schuetz, Martin (2007) 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. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129 (13). pp. 4068-4074. ISSN 0002-7863,
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; INTRAMOLECULAR CHARGE-TRANSFER; PHENOTHIAZINE-PYRENE DYADS; TRANSFER EXCITED-STATES; DONOR-ACCEPTOR ARRAYS; ELECTRON-TRANSFER; BASIS-SETS; IDENTITY APPROXIMATION; CONICAL INTERSECTIONS; OPTICAL CONTROL; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Dec 2020 16:14 |
| Last Modified: | 15 Dec 2020 16:14 |
| URI: | https://pred.uni-regensburg.de/id/eprint/32898 |
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