Polypyrrole derivatives for optoelectronic applications: A DFT study on the influence of side groups

dc.contributor.authorColeone, Alex Pifer [UNESP]
dc.contributor.authorLascane, Leonardo Gois [UNESP]
dc.contributor.authorBatagin-Neto, Augusto [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2019-10-06T16:43:41Z
dc.date.available2019-10-06T16:43:41Z
dc.date.issued2019-01-01
dc.description.abstractConjugated organic polymers have been considered interesting materials for various technological applications, mainly due to their unique optoelectronic properties and the variety of methods employed in their synthesis. In this context, polypyrrole (PPy) derivatives have been widely employed. The great versatility of synthesis of this material allows the production of a number of derivatives with distinct properties, allowing their application in several areas. In this report, aiming to guide the design of compounds with specific features, electronic structure calculations were conducted to evaluate the influence of side groups in the structural, optical and electronic properties of PPy derivatives. The calculations were carried out for oligomeric systems in the framework of density functional theory. Preliminary benchmark studies were conducted by employing two distinct functionals for geometry optimization and evaluation of optoelectronic properties. Comparative studies of the bond length alternation, spatial and energetic distribution of the frontier orbitals, electronic gaps, exciton binding energies, optical absorption spectra and electronic density of states were conducted for each derivative and the influence of the side groups was discussed in terms of their electron donation/withdrawing properties. A set of simple rules (linear equations) was proposed for the prediction of optoelectronic properties of PPy derivatives. In particular, the results have shown that simple Hammett parameters of side groups are sufficient to enable the design of improved materials.en
dc.description.affiliationSão Paulo State University (UNESP) Faculty of Sciences POSMAT Campus of Bauru
dc.description.affiliationSão Paulo State University (UNESP) Campus of Itapeva
dc.description.affiliationUnespSão Paulo State University (UNESP) Faculty of Sciences POSMAT Campus of Bauru
dc.description.affiliationUnespSão Paulo State University (UNESP) Campus of Itapeva
dc.format.extent17729-17739
dc.identifierhttp://dx.doi.org/10.1039/c9cp02638j
dc.identifier.citationPhysical Chemistry Chemical Physics, v. 21, n. 32, p. 17729-17739, 2019.
dc.identifier.doi10.1039/c9cp02638j
dc.identifier.issn1463-9076
dc.identifier.scopus2-s2.0-85070965011
dc.identifier.urihttp://hdl.handle.net/11449/189530
dc.language.isoeng
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.titlePolypyrrole derivatives for optoelectronic applications: A DFT study on the influence of side groupsen
dc.typeArtigo
unesp.author.lattes2813393825580000[3]
unesp.author.orcid000-0003-4609-9002[3]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Ciências e Engenharia, Itapevapt
unesp.departmentEngenharia Industrial Madeireira - ICEpt

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