title: Origin of non-conservative circular dichroism of the CP29 antenna complex of photosystem II.
abstract: The origin of the non-conservative nature of the circular dichroism spectrum of the CP29 light-harvesting complex in the Qyspectral region is investigated. A structure-based Hamiltonian of coupled Qytransitions, determined previously [Müh et al., Phys. Chem. Chem. Phys., 2014, 16, 11848] is extended by including higher excited states of the chlorophylls and the S0→ S2transition of carotenoids. Excitonic couplings are calculated with the Poisson-TrESP method, taking into account dipole strengths from experiments on isolated pigments. The coupling between Qyand higher excited states is found to be responsible for the major part of the non-conservativity of the CD spectrum. The remaining part is explained by the intrinsic CD of the chlorophylls that has been estimated from experiments on isolated pigments.
authors.affiliation: Altenbergerstrasse 69, 4040 Linz, Austria. dominik.lindorfer@jku.at.
authors.forename: Dominik
authors.identifier: http://orcid.org/0000-0002-1171-7571
authors.initials: D
authors.lastname: Lindorfer
authors.affiliation: Altenbergerstrasse 69, 4040 Linz, Austria. dominik.lindorfer@jku.at.
authors.forename: Frank
authors.initials: F
authors.lastname: Müh
authors.affiliation: Altenbergerstrasse 69, 4040 Linz, Austria. dominik.lindorfer@jku.at.
authors.forename: Thomas
authors.initials: T
authors.lastname: Renger
mesh_terms: D002338:Carotenoids / Q000737:chemistry; D002734:Chlorophyll / Q000737:chemistry; D002942:Circular Dichroism; D045342:Light-Harvesting Protein Complexes / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D045332:Photosystem II Protein Complex / Q000737:chemistry* / Q000378:metabolism; D016012:Poisson Distribution; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: C069660:CP29 light harvesting complex; D045342:Light-Harvesting Protein Complexes; D045332:Photosystem II Protein Complex; D002734:Chlorophyll; D002338:Carotenoids