Theoretical modeling of the doping process in polypyrrole by calculating UV/Vis absorption spectra of neutral and charged oligomers

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dc.citation.epage11853en_US
dc.citation.issueNumber46en_US
dc.citation.spage11842en_US
dc.citation.volumeNumber112en_US
dc.contributor.authorOkur, S.en_US
dc.contributor.authorSalzner, U.en_US
dc.date.accessioned2016-02-08T10:07:05Z
dc.date.available2016-02-08T10:07:05Z
dc.date.issued2008en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractChanges in absorption spectra during doping of oligopyrroles were investigated with time-dependent density functional theory on optimized structures of neutral, singly, and doubly charged pyrrole oligomers with up to 24 rings. In the absence of counterions, defects are delocalized. Counterions induce localization. For dications two polarons on the same chain are preferred over a bipolaren. Intragap absorptions arise in charged species, no matter whether defects are localized or delocalized. Cations and dications give rise to two sub-band transitions. The cation peaks have lower energies than those of dications. The first excitations of cations have lower oscillator strengths than the second; for dications the second peak is weaker than the first. For very long oligomers, the second sub-band absorption vanishes and a third one appears at higher energy. The behavior of pyrrole oligomers is analogous to that of thiophene oligomers. Theoretical UV spectra for cations and dications of short oligomers (six to eight rings) match experimental spectra of polypyrrole at low and at high doping levels, respectively. The error in the theoretical calculations is about 0.4 eV, slightly larger than for thiophene oligomers at the same level of theory. © 2008 American Chemical Society.en_US
dc.identifier.doi10.1021/jp8063257en_US
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11693/22961
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp8063257en_US
dc.source.titleJournal of Physical Chemistry Aen_US
dc.subjectAbsorptionen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectromagnetic wave absorptionen_US
dc.subjectEnergy absorptionen_US
dc.subjectLight absorptionen_US
dc.subjectNitrogen compoundsen_US
dc.subjectOligomersen_US
dc.subjectPolypyrrolesen_US
dc.subjectPositive ionsen_US
dc.subjectSpectrum analysisen_US
dc.subjectThiopheneen_US
dc.subjectUltraviolet spectroscopyen_US
dc.subjectBand transitionsen_US
dc.subjectCharged speciesen_US
dc.subjectCounterionsen_US
dc.subjectDicationsen_US
dc.subjectDoping processesen_US
dc.subjectExperimental spectrumsen_US
dc.subjectHigh doping levelsen_US
dc.subjectLower energiesen_US
dc.subjectOligopyrrolesen_US
dc.subjectOptimized structuresen_US
dc.subjectOscillator strengthsen_US
dc.subjectTheoretical calculationsen_US
dc.subjectTheoretical modelingen_US
dc.subjectThiophene oligomersen_US
dc.subjectPolymersen_US
dc.titleTheoretical modeling of the doping process in polypyrrole by calculating UV/Vis absorption spectra of neutral and charged oligomersen_US
dc.typeArticleen_US

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