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Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene
dc.contributor.author | Bertran Cànovas, Òscar |
dc.contributor.author | Torras Costa, Juan |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física Aplicada |
dc.date.accessioned | 2010-07-05T07:23:39Z |
dc.date.available | 2010-07-05T07:23:39Z |
dc.date.created | 2010-06-03 |
dc.date.issued | 2010-06-03 |
dc.identifier.citation | Bertran, 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.issn | 1932-7447 |
dc.identifier.uri | http://hdl.handle.net/2117/8005 |
dc.description.abstract | A 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.extent | 7 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular |
dc.subject.lcsh | Modeling |
dc.title | Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene |
dc.type | Article |
dc.subject.lemac | Estructura molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1021/jp102223s |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/jp102223s |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 2567173 |
dc.description.version | Postprint (published version) |
local.citation.author | Bertran, O.; Torras, J.; Alemán, C. |
local.citation.publicationName | The journal of physical chemistry. Part C, nanomaterials and interfaces |
local.citation.volume | 114 |
local.citation.number | 25 |
local.citation.startingPage | 11074 |
local.citation.endingPage | 11080 |
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