Effects of perfluorination on thiophene and pyrrole oligomers

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dc.citation.epage5405en_US
dc.citation.issueNumber16en_US
dc.citation.spage5397en_US
dc.citation.volumeNumber114en_US
dc.contributor.authorSalzner, U.en_US
dc.date.accessioned2016-02-08T09:58:57Z
dc.date.available2016-02-08T09:58:57Z
dc.date.issued2010en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractThe effect of perfluorination on thiophene and pyrrole oligomers in neutral, cationic, and anionic states was investigated with density functional theory at the (TD)B3P86-30%/6-31G* level. For the title compounds fluorination leads to planarization. For pyrroles a band gap reduction of 0.58 eV results, as unsubstituted pyrroles are nonplanar and disordered in the solid state. For thiophene the band gap is slightly increased as long thiophene oligomers are almost planar. Ionization energies and electron affinities increase upon fluorination by 0.65 and 0.60 eV for polythiophene and by 0.45 and 0.90 eV for polypyrrole. Conduction band widths increase by 0.5 for polythiophene and by 0.7 eV for polypyrrole. Spectra of charged (doped) forms are almost identical to those of the parent systems. Like parent systems, fluorinated oligomers with chain lengths of more than six rings develop a third UV absorption that increases in strength and decreases in energy upon chain length increase.en_US
dc.identifier.doi10.1021/jp1005633en_US
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11693/22348
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp1005633en_US
dc.source.titleJournal of Physical Chemistry Aen_US
dc.subjectAnionic stateen_US
dc.subjectBand gap reductionen_US
dc.subjectBand gapsen_US
dc.subjectFluorinated oligomeren_US
dc.subjectIonization energiesen_US
dc.subjectPerfluorinationen_US
dc.subjectPlanarizationen_US
dc.subjectPoly-thiopheneen_US
dc.subjectThiophene oligomersen_US
dc.subjectTitle compoundsen_US
dc.subjectUV absorptionen_US
dc.subjectChain lengthen_US
dc.subjectDensity functional theoryen_US
dc.subjectDyesen_US
dc.subjectElectron mobilityen_US
dc.subjectEnergy gapen_US
dc.subjectFluorinationen_US
dc.subjectFluorineen_US
dc.subjectHalogenationen_US
dc.subjectNitrogen compoundsen_US
dc.subjectOligomersen_US
dc.subjectPolypyrrolesen_US
dc.subjectPotassium compoundsen_US
dc.subjectPyrrole derivativeen_US
dc.subjectThiophene derivativeen_US
dc.subjectChemical modelen_US
dc.subjectChemistryen_US
dc.subjectSynthesisen_US
dc.subjectModels, Chemicalen_US
dc.subjectPyrrolesen_US
dc.subjectQuantum Theoryen_US
dc.subjectThiophenesen_US
dc.titleEffects of perfluorination on thiophene and pyrrole oligomersen_US
dc.typeArticleen_US

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