Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series

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Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorOliveira, Eliezer Fernando-
Autor(es): dc.creatorRoldao, Juan Carlos-
Autor(es): dc.creatorMilián-Medina, Begoña-
Autor(es): dc.creatorLavarda, Francisco Carlos-
Autor(es): dc.creatorGierschner, Johannes-
Data de aceite: dc.date.accessioned2021-03-11T00:52:09Z-
Data de disponibilização: dc.date.available2021-03-11T00:52:09Z-
Data de envio: dc.date.issued2018-12-11-
Data de envio: dc.date.issued2018-12-11-
Data de envio: dc.date.issued2016-02-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2015.12.059-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/177714-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/177714-
Descrição: dc.descriptionThe performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, M06HF) on the prediction of vertical transition energies Evert of low bandgap homopolymers is tested against the experimentally available oligomer series (thienopyrazines and thienothiophenes). This allows for a detailed and accurate comparison on the consistency of DFT methods for chainlength evolution and polymer limit prediction, and for an understanding of geometry and time-dependent contributions to Evert by combinatorial analysis. Together with former studies on wide/medium bandgap polymers and low bandgap co-polymers, our results on low bandgap homopolymers suggest offset-corrected M06HF as the most viable method for time inexpensive and reliable prediction of semiconducting polymers at the moment.-
Formato: dc.format169-173-
Idioma: dc.languageen-
Relação: dc.relationChemical Physics Letters-
Relação: dc.relation0,656-
Direitos: dc.rightsopenAccess-
Título: dc.titleCalculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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