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dc.contributor.authorAradilla Zapata, David
dc.contributor.authorTorras Costa, Juan
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2011-05-03T14:33:26Z
dc.date.available2011-05-03T14:33:26Z
dc.date.created2011-03-31
dc.date.issued2011-03-31
dc.identifier.citationAradilla, D.; Torras, J.; Alemán, C. Structural and Electronic Properties of Poly[N-(2-cyanoalkyl)pyrrole]s Bearing Small Alkyl Groups. "Journal of physical chemistry B", 31 Març 2011, vol. 115, núm. 12, p. 2882-2889.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/2117/12457
dc.description.abstractThe electronic and structural properties of poly[N-(2-cyanoalkyl) pyrrole]s bearing short alkyl groups have been investigated using different methodologies. Specifically, the electronic properties of poly[N-(2- cyanoethyl)pyrrole], which was prepared by anodic polymerization, have been determined using both electrochemical and spectroscopic techniques. On the other hand, quantum mechanical calculations on model oligomers of poly- [N-(2-cyanomethyl)pyrrole] have been used to propose the conformation of an idealized polymer chain and to examine the influence of the conformation on the predicted electronic properties. Results indicated that the electronic properties of poly[N-(2-cyanoalkyl)pyrrole]s are not only influenced by effect of the conformation in the conjugation of the π-system but also by the existence of secondary oxidative processes on the pyrrole ring of selected repeating units. In this case, the combination of experimental information and quantum mechanical calculations proved to be essential to propose a structural model. This consists of a cross-linked structure formed by small branches of around nine repeating units in each one, with a carbonyl group at the last repeating unit of each branch.
dc.format.extent8 p.
dc.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Física::Mecànica quàntica
dc.subjectÀrees temàtiques de la UPC::Enginyeria electrònica
dc.subject.lcshConducting polymers
dc.titleStructural and Electronic Properties of Poly[N-(2-cyanoalkyl)pyrrole]s Bearing Small Alkyl Groups
dc.typeArticle
dc.subject.lemacPolímers conductors
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1021/jp200257c
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac5597947
dc.description.versionPostprint (published version)
local.citation.authorAradilla, D.; Torras, J.; Alemán, C.
local.citation.publicationNameJournal of physical chemistry B
local.citation.volume115
local.citation.number12
local.citation.startingPage2882
local.citation.endingPage2889


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