Molecular modelling of ground- and excited-states vibrations in organic conducting devices: hexakis(n-hexyloxy)triphenylene (HAT(6)) as case study

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dc.contributor.authorZbiri, Men_AU
dc.contributor.authorJohnson, MRen_AU
dc.contributor.authorHaverkate, LAen_AU
dc.contributor.authorMulder, FMen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2010-04-19en_AU
dc.date.accessioned2010-04-30T05:08:32Zen_AU
dc.date.available2010-04-19en_AU
dc.date.available2010-04-30T05:08:32Zen_AU
dc.date.issued2010-03-26en_AU
dc.date.statistics2010-03-26en_AU
dc.description.abstractIn order to gain insight into fundamental aspects of organic photocell materials, we have calculated ground and excited electronic-state structures and molecular vibrations for an isolated HAT6 molecule (hexakis(n-hexyloxy)triphenylene). Excited-state calculations are carried out using time-dependent density functional theory and frequencies are evaluated analytically using coupled perturbed Kohn–Sham equations. These model calculations have been validated against new infrared and ultraviolet data on HAT6 in solution. The main allowed valence excitation, having the largest oscillator strength, is chosen for the structural and vibrational investigations. Comparison with the ground-state vibrational dynamics reveals surprisingly large spectral differences. In addition, the alkoxy tails, which are usually considered to play only a structural role, are clearly involved in the molecular vibrations and the structural distortion of the excited electronic state compared with the ground state. The tails may play a more important role in charge separation, transport and excited-state relaxation than was previously thought. In this case, chemical modification of the tails would allow vibrational and related properties of organic photocell materials to be tailored. © 2010, CSIRO Publishingen_AU
dc.identifier.citationZbiri, M., Johnson, M. R., Haverkate, L., Mulder, F. M., & Kearley, G. J. (2010). Molecular modelling of ground- and excited-states vibrations in organic conducting devices: hexakis(n-hexyloxy)triphenylene (HAT(6)) as case study. Australian Journal of Chemistry, 63(3), 388-395. doi:10.1071/CH09459en_AU
dc.identifier.govdoc1549en_AU
dc.identifier.issn0004-9425en_AU
dc.identifier.issue3en_AU
dc.identifier.journaltitleAustralian Journal of Chemistryen_AU
dc.identifier.pagination388-395en_AU
dc.identifier.urihttp://dx.doi.org/10.1071/CH09459en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/3192en_AU
dc.identifier.volume63en_AU
dc.language.isoenen_AU
dc.publisherCSIRO Publishingen_AU
dc.subjectMolecular modelsen_AU
dc.subjectConductor devicesen_AU
dc.subjectOrganic matteren_AU
dc.subjectExcited statesen_AU
dc.subjectGround statesen_AU
dc.subjectVibrational statesen_AU
dc.titleMolecular modelling of ground- and excited-states vibrations in organic conducting devices: hexakis(n-hexyloxy)triphenylene (HAT(6)) as case studyen_AU
dc.typeJournal Articleen_AU
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