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Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flow

  • 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 (1A(g)) and excited-state (1B(u)) 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 1B(u) 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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Author:Jan P. Goetze, Dominik Kröner, Shiladitya Banerjee, Bora Karasulu, Walter Thiel
ISSN:1439-4235 (print)
ISSN:1439-7641 (online)
Parent Title (English):ChemPhysChem : a European journal of chemical physics and physical chemistry
Place of publication:Weinheim
Document Type:Article
Year of first Publication:2014
Year of Completion:2014
Release Date:2017/03/27
Tag:carotenoids; chlorophyll; density functional calculations; energy transfer; xanthophylls
First Page:3391
Last Page:3400
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert