Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

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dc.contributor.authorHaverkate, LAen_AU
dc.contributor.authorZbiri, Men_AU
dc.contributor.authorJohnson, MRen_AU
dc.contributor.authorCarter, EAen_AU
dc.contributor.authorKotlewski, Aen_AU
dc.contributor.authorPicken, SJen_AU
dc.contributor.authorMulder, FMen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2016-08-16T23:58:49Zen_AU
dc.date.available2016-08-16T23:58:49Zen_AU
dc.date.issued2014-01-06en_AU
dc.date.statistics2016-08-16en_AU
dc.description.abstractDiscotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics, being favorable properties for photovoltaic (PV) applications. We present a detailed study of the electronic and vibrational properties of the prototypic 1:1 mixture of discotic 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and 2,4,7-trinitro-9-fluorenone (TNF). It is shown that intermolecular charge transfer occurs in the ground state of the complex: a charge delocalization of about 10−2 electron from the HAT6 core to TNF is deduced from both Raman and our previous NMR measurements [L. A. Haverkate, M. Zbiri, M. R. Johnson, B. Deme, H. J. M. de Groot, F. Lefeber, A. Kotlewski, S. J. Picken, F. M. Mulder, and G. J. Kearley, J. Phys. Chem. B116, 13098 (2012)], implying the presence of permanent dipoles at the donor-acceptor interface. A combined analysis of density functional theory calculations, resonant Raman and UV-VIS absorption measurements indicate that fast relaxation occurs in the UV region due to intramolecular vibronic coupling of HAT6 quinoidal modes with lower lying electronic states. Relatively slower relaxation in the visible region the excited CT-band of the complex is also indicated, which likely involves motions of the TNF nitro groups. The fast quinoidal relaxation process in the hot UV band of HAT6 relates to pseudo-Jahn-Teller interactions in a single benzene unit, suggesting that the underlying vibronic coupling mechanism can be generic for polyaromatic hydrocarbons. Both the presence of ground state CT dipoles and relatively slow relaxation processes in the excited CT band can be relevant concerning the design of DLC based organic PV systems. © 2014 AIP Publishing LLC.en_AU
dc.identifier.articlenumber14903en_AU
dc.identifier.citationHaverkate, L. A., Zbiri, M., Johnson, M. R., Carter, E., Kotlewski, A., Picken, S., Mulder, F. M. & Kearley, G. J. (2014). Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex. The Journal of Chemical Physics, 140(1), 014903. doi:10.1063/1.4856815en_AU
dc.identifier.govdoc6979en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.issue1en_AU
dc.identifier.journaltitleThe Journal of Chemical Physicsen_AU
dc.identifier.urihttp://dx.doi.org/10.1063/1.4856815en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7337en_AU
dc.identifier.volume140en_AU
dc.language.isoenen_AU
dc.publisherAIP Publishingen_AU
dc.subjectLiquid crystalsen_AU
dc.subjectNuclear magnetic resonanceen_AU
dc.subjectVibrational statesen_AU
dc.subjectDipolesen_AU
dc.subjectRaman effecten_AU
dc.subjectAbsorptionen_AU
dc.titleElectronic and vibronic properties of a discotic liquid-crystal and its charge transfer complexen_AU
dc.typeJournal Articleen_AU
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