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dc.contributor.authorTorras Costa, Juan
dc.contributor.authorBertran Cànovas, Òscar
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2010-03-11T09:29:31Z
dc.date.available2010-03-11T09:29:31Z
dc.date.created2009-10-26
dc.date.issued2009-10-26
dc.identifier.citationTorras, J.; Bertran, O.; Alemán, C. Structural and electronic properties of poly(thiaheterohelicene)s. "Journal of physical chemistry B", 26 Octubre 2009, vol. 113, núm. 46, p. 15196-15203.
dc.identifier.issn1089-5647
dc.identifier.urihttp://hdl.handle.net/2117/6612
dc.description.abstractQuantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found for poly(heterohelicene) and poly(methyl-sulfonium), which were calculated using density functional theory calculations, are in good agreement with available experimental data. The geometrical parameters obtained for poly(methyl-sulfonium) reflect the enlargement of the inner carbon-carbon bond lengths at the thiophene rings, which are those closer to the helical screw axes, and lead to reduce their aromaticity of such heterocycles. On this basis, a relationship between the aromaticity and the lowest π-π* transition energy has been established. Finally, the lowest π-π* transitions have been extrapolated for infinite polymer chains of poly(heterohelicene) and poly(methyl-sulfonium) using different theoretical approaches.
dc.format.extent8 p.
dc.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subject.lcshMolecules
dc.subject.lcshQuantum chemistry
dc.titleStructural and electronic properties of poly(thiaheterohelicene)s
dc.typeArticle
dc.subject.lemacMolècules -- Models
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1021/jp9070086
dc.relation.publisherversionhttp://dx.doi.org/10.1021/jp9070086
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac2041490
dc.description.versionPostprint (published version)
local.citation.authorTorras, J.; Bertran, O.; Alemán, C.
local.citation.publicationNameJournal of physical chemistry B
local.citation.volume113
local.citation.number46
local.citation.startingPage15196
local.citation.endingPage15203


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