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- W3089042620 endingPage "9419" @default.
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- W3089042620 abstract "Importance of vibronic effects has been highlighted for the singlet-fission (SF) that converts one high-energy singlet exciton into doubled triplet excitons, as strongly coupled multiexcitons. However, molecular mechanisms of spin conversion processes and ultimate decouplings in the multiexcitons are poorly understood. We have analyzed geometries and exchange couplings (singlet–quintet energy gaps: 6J) of the photoinduced multiexcitons in the pentacene dimers bridged by a phenylene at ortho and meta positions [denoted as o-(Pc)2 and m-(Pc)2] by simulations of the time-resolved electron paramagnetic resonance spectra. We clarified that terahertz molecular conformation dynamics play roles on the spin conversion from the singlet strongly coupled multiexcitons 1(TT) to the quintet multiexcitons 5(TT) and on the intramolecular decouplings in the 6J to form spin correlated triplet pairs (T+T). The strongly coupled 5(TT) multiexcitons are revealed to possess entirely planar conformations stabilized by mutually delocalized spin distributions, while the intramolecular decoupled spin-correlated triplet pairs generated at 1 μs are also stabilized by distorted conformations resulting in two separately localized biradical characters." @default.
- W3089042620 created "2020-10-01" @default.
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- W3089042620 date "2020-09-26" @default.
- W3089042620 modified "2023-10-17" @default.
- W3089042620 title "Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet–Triplet Dissociations via the Intramolecular Singlet Fissions" @default.
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- W3089042620 doi "https://doi.org/10.1021/acs.jpcb.0c07984" @default.
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- W3089042620 hasPublicationYear "2020" @default.
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