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• W2022896735 endingPage "1237" @default.
• W2022896735 startingPage "1231" @default.
• W2022896735 abstract "Photoinduced charge transfer (CT) plays a central role in biologically significant systems and in applications that harvest solar energy. We investigate the relationship of CT kinetics and conformation in a molecular triad. The triad, consisting of carotenoid, porphyrin, and fullerene is structurally flexible and able to acquire significantly varied conformations under ambient conditions. With an integrated approach of quantum calculations and molecular dynamics simulations, we compute the rate of CT at two distinctive conformations. The linearly extended conformation, in which the donor (carotenoid) and the acceptor (fullerene) are separated by nearly 50 Å, enables charge separation through a sequential CT process. A representative bent conformation that is entropically dominant, however, attenuates the CT, although the donor and the acceptor are spatially closer. Our computed rate of CT at the linear conformation is in good agreement with measured values. Our work provides unique fundamental understanding of the photoinduced CT process in the molecular triad." @default.
• W2022896735 created "2016-06-24" @default.
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• W2022896735 creator A5061737589 @default.
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• W2022896735 date "2015-03-23" @default.
• W2022896735 modified "2023-10-16" @default.
• W2022896735 title "Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid–Porphyrin–C₆₀ Molecular Triad" @default.
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• W2022896735 doi "https://doi.org/10.1021/acs.jpclett.5b00074" @default.
• W2022896735 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26262978" @default.
• W2022896735 hasPublicationYear "2015" @default.
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