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dc.contributor.authorBertran Cànovas, Òscar
dc.contributor.authorTorras Costa, Juan
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física Aplicada
dc.date.accessioned2010-07-05T07:23:39Z
dc.date.available2010-07-05T07:23:39Z
dc.date.created2010-06-03
dc.date.issued2010-06-03
dc.identifier.citationBertran, O.; Torras, J.; Alemán, C. Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 03 Juny 2010, vol. 114, núm. 25, p. 11074-11080.
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/2117/8005
dc.description.abstractA comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been developed with use of quantum mechanical calculations. Results show two stable arrangements for the investigated oligomers. The first one consists of a plain structure with all the inter-ring dihedral angles arranged in a syn-gauche+ conformation rather than the anti-gauche+ typically found in substituted polythiophenes. This produces a reduction of the steric repulsions allowing the formation of a π-stacking alignment between phenyl groups of adjacent monomers. The second is a helical structure with six repeating units per turn that is constructed by alternating the syn-gauche+ and syn-gauche- conformations. The lowest π-π* transition energy predicted for an idealized polymer chain, which was derived from Density Functional Theory calculations, is in agreement with the reported experimental values obtained by UV-vis spectroscopy.
dc.format.extent7 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física::Física molecular
dc.subject.lcshModeling
dc.titleModeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene
dc.typeArticle
dc.subject.lemacEstructura molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1021/jp102223s
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/jp102223s
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac2567173
dc.description.versionPostprint (published version)
local.citation.authorBertran, O.; Torras, J.; Alemán, C.
local.citation.publicationNameThe journal of physical chemistry. Part C, nanomaterials and interfaces
local.citation.volume114
local.citation.number25
local.citation.startingPage11074
local.citation.endingPage11080


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