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• W3084351082 endingPage "7949" @default.
• W3084351082 startingPage "7943" @default.
• W3084351082 abstract "Triplet exciton transfer (TET) and triplet-triplet annihilations (TTAs) in anthracene derivatives, namely, one of the polymorphs of 9,10-bis(triisopropylsilylethynyl)anthracene (TIPS-ANTp) and 1,2,3,4-tetrafluoro-5,8-bis(trimethylsilylethynyl)anthracene (F4-TMS-ANT), are analyzed theoretically. The electronic couplings for TET and TTA are evaluated by means of the diabatization scheme in conjunction with the time-dependent density functional theory and the multireference second-order Møller-Plesset method. The TET rate is estimated on the basis of Fermi's golden rule considering the Franck-Condon factor of intramolecular modes. TTA is analyzed by means of quantum dynamics calculations with the multiconfiguration time-dependent Hartree method. TET in the cofacially stacked F4-TMS-ANT is faster than that of the slip-stacked TIPS-ANTp. In the anthracene derivatives, a singlet exciton is lower in energy than a pair of triplets. F4-TMS-ANT can exhibit an ultrafast TTA via the superexchange pathway mediated by higher lying charge transfer (CT) states, owing to strong electronic couplings. In contrast, TIPS-ANTp exhibits an inefficient TTA via the direct pathway with a small two-electron coupling. The cofacial stacking decreases the energy gap to the intermediate CT states, thereby facilitating TET and TTA via the superexchange pathway." @default.
• W3084351082 created "2020-09-14" @default.
• W3084351082 creator A5043057893 @default.
• W3084351082 date "2020-09-09" @default.
• W3084351082 modified "2023-10-09" @default.
• W3084351082 title "Triplet Exciton Transfers and Triplet–Triplet Annihilation in Anthracene Derivatives via Direct versus Superexchange Pathways Governed by Molecular Packing" @default.
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• W3084351082 doi "https://doi.org/10.1021/acs.jpca.0c06835" @default.
• W3084351082 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32902271" @default.
• W3084351082 hasPublicationYear "2020" @default.
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