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  Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow

Götze, J., Kröner, D., Banerjee, S., Karasulu, B., & Thiel, W. (2014). Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow. ChemPhysChem, 15(15), 3392-3401. doi:10.1002/cphc.201402233.

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 Urheber:
Götze, Jan1, Autor           
Kröner, Dominik2, Autor
Banerjee, Shiladitya 2, Autor
Karasulu, Bora1, Autor           
Thiel, Walter1, Autor           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Universität Potsdam, Institut für Chemie, Theoretische Chemie, Karl-Liebknecht-Str. 24-25, 14476 Potsdam (Germany), ou_persistent22              

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Schlagwörter: carotenoids; chlorophyll; density functional calculations; energy transfer; xanthophylls
 Zusammenfassung: It is proposed that xanthophylls, and carotenoids in general, may assist in energy transfer from the chlorophyll Soret band to the Q band. Ground-state (1Ag) and excited-state (1Bu) optimizations of violaxanthin (Vx) and zeaxanthin (Zx) are performed in an environment mimicking the light-harvesting complex II (LHCII), including the closest chlorophyll b molecule (Chl). Time-dependent density functional theory (TD-DFT, CAM-B3LYP functional) is used in combination with a semi-empirical description to obtain the excited-state geometries, supported by additional DFT/multireference configuration interaction calculations, with and without point charges representing LHCII. In the ground state, Vx and Zx show similar properties. At the 1Bu minimum, the energy of the Zx 1Bu state is below the Chl Q band, in contrast to Vx. Both Vx and Zx may act as acceptors of Soret-state energy; transfer to the Q band seems to be favored for Vx. These findings suggest that carotenoids may generally mediate Soret-to-Q energy flow in LHCII.

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Sprache(n): eng - English
 Datum: 2014-04-112014-09-012014-10-20
 Publikationsstatus: Erschienen
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1002/cphc.201402233
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Titel: ChemPhysChem
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Weinheim, Germany : Wiley-VCH
Seiten: 10 Band / Heft: 15 (15) Artikelnummer: - Start- / Endseite: 3392 - 3401 Identifikator: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790