Theoretical modelling of low band-gap organic oligomers

dc.creatorAmazonas, JG
dc.creatorGuimaraes, JR
dc.creatorCosta, SCS
dc.creatorLaks, B
dc.creatorDel Nero, J
dc.date2006
dc.dateFEB 14
dc.date2014-11-17T10:36:56Z
dc.date2015-11-26T17:29:00Z
dc.date2014-11-17T10:36:56Z
dc.date2015-11-26T17:29:00Z
dc.date.accessioned2018-03-29T00:16:04Z
dc.date.available2018-03-29T00:16:04Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 759, n. 41699, n. 87, n. 91, 2006.
dc.identifier0166-1280
dc.identifierWOS:000236096400012
dc.identifier10.1016/j.theochem.2005.10.034
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/57903
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/57903
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/57903
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1285184
dc.descriptionTwo low band-gap polymers (gap energy similar to 1 eV) based on carbon-bridged dithienyl monomers have been investigated by density functional theory (B3LYP/6-31G) and semiempirical/CI methods. Theoretical absorption spectra from monomers to pentamers were obtained and showed good agreement with the experimental spectra of the polymers. Comparison with data for oligomers of CDM and BDT (dithiophene derivatives indicated that the new polymers have a small band gap and could fulfill the conditions for n-dopability. (c) 2005 Elsevier B.V. All rights reserved.
dc.description759
dc.description41699
dc.description87
dc.description91
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectlow band-gap
dc.subjectorganic oligomers
dc.subjectdithienyl monomers
dc.subjectLight-emitting-diodes
dc.subjectDifferential Overlap
dc.subjectIntermediate Neglect
dc.subjectAb-initio
dc.subjectConjugated Polymers
dc.subjectElectroluminescence
dc.subjectSpectroscopy
dc.subjectDensity
dc.subjectOptimization
dc.subjectEfficiency
dc.titleTheoretical modelling of low band-gap organic oligomers
dc.typeArtículos de revistas


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