TY  - JOUR
A1  - Goetze, Jan P.
A1  - Kröner, Dominik
A1  - Banerjee, Shiladitya
A1  - Karasulu, Bora
A1  - Thiel, Walter
T1  - Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flow
T2  - ChemPhysChem : a European journal of chemical physics and physical chemistry
N2  - 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.
KW  - carotenoids
KW  - chlorophyll
KW  - density functional calculations
KW  - energy transfer
KW  - xanthophylls
Y1  - 2014
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/37473
SN  - 1439-4235
SN  - 1439-7641
VL  - 15
IS  - 15
SP  - 3391
EP  - 3400
PB  - Wiley-VCH
CY  - Weinheim
ER  -