Through-Linker Intramolecular Singlet Fission: General Mechanism and Designing Small Chromophores

dc.contributor.authorZeng, Tao
dc.date.accessioned2020-04-03T14:13:42Z
dc.date.available2020-04-03T14:13:42Z
dc.date.issued2016
dc.description.abstractWe perform quantum chemistry calculations and quantum dynamics simulations to investigate the covalent linker’s through-bond effects in intramolecular singlet fission. A model molecule with two diazadiborine chromophore units and the para-phenylene linker is proposed. A general, step-by-step picture for the conversion from the single- to the multiexcitonic state through the linker is presented. On the basis of the picture, we discuss the triplet-pair delocalization into the linker and design two more chromophores with higher fission efficiency. All three designed chromophores have promising picosecond fission time scales and make good candidates for azaborine synthesis.en_US
dc.identifier.citationT. Zeng. “Through-Linker Intramolecular Singlet Fission: General Mechanism and Designing Small Chromophores.” Journal of Physical Chemistry Letters 2016, 7, 4405-4412.en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpclett.6b02131en_US
dc.identifier.urihttps://hdl.handle.net/10315/37160
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights.articlehttps://pubs.acs.org/doi/10.1021/acs.jpclett.6b02131en_US
dc.titleThrough-Linker Intramolecular Singlet Fission: General Mechanism and Designing Small Chromophoresen_US
dc.typeArticleen_US

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