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Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit
dc.contributor.author | Torras Costa, Juan |
dc.contributor.author | Casanovas, Jordi |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2012-07-23T11:51:38Z |
dc.date.created | 2012-06-19 |
dc.date.issued | 2012-06-19 |
dc.identifier.citation | Torras, J.; Casanovas, J.; Alemán, C. Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit. "Journal of physical chemistry A", 19 Juny 2012, vol. 116, núm. 28, p. 7571-7583. |
dc.identifier.issn | 1089-5639 |
dc.identifier.uri | http://hdl.handle.net/2117/16315 |
dc.description.abstract | In this article, the extrapolation procedures of π−π* electronic transition energy on π-conjugated oligomers are reexamined. Different models, including the simplest coupled oscillator, the free electron, the Hückel approach, the molecular exciton model, and some specific fitting-functions, are compared using the transition energies derived from theoretical calculations on three thiophene-based oligomer series. Specifically, oligomers of up to 30 repeating units have been considered to include the saturation effects as a function of chain length. The coupled oscillator model of W. Kuhn and the fitting-function of Hirayama are the models that present the better suit on the transition energy interpolation as a function of chain length. Using only the first four oligomers of the series (n = 2 up to 8) yields an estimation of the transition energy on the polymer limit with an average error of ∼1.5%. The vertical and adiabatic ionization potential present a better fit with the Hückel model approach. Finally, implications of the environmental polarity on the electronic properties, molecular geometry, charge distribution, and aromaticity are shortly discussed. |
dc.format.extent | 13 p. |
dc.language.iso | eng |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular |
dc.subject.lcsh | Oligomers |
dc.subject.lcsh | Molecules--Models |
dc.title | Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit |
dc.type | Article |
dc.subject.lemac | Oligòmers |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1021/jp303584b |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/jp303584b |
dc.rights.access | Restricted access - confidentiality agreement |
local.identifier.drac | 10709075 |
dc.description.version | Postprint (published version) |
dc.date.lift | 10000-01-01 |
local.citation.author | Torras, J.; Casanovas, J.; Alemán, C. |
local.citation.publicationName | Journal of physical chemistry A |
local.citation.volume | 116 |
local.citation.number | 28 |
local.citation.startingPage | 7571 |
local.citation.endingPage | 7583 |
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