Structural dependence of MEH-PPV chromism in solution.

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dc.contributor.authorMagalhães, Carlos Eduardo Tavares de
dc.contributor.authorSavedra, Ranylson Marcello Leal
dc.contributor.authorDias, Karina da Silva
dc.contributor.authorRamos, Rodrigo
dc.contributor.authorSavedra, Melissa Fabíola Siqueira
dc.date.accessioned2018-02-02T13:10:11Z
dc.date.available2018-02-02T13:10:11Z
dc.date.issued2017
dc.description.abstractThe chromism observed in the MEH-PPV polymer in tetrahydrofuran (THF) solution is discussed as a function of the structural morphology of the backbone chains. To evaluate this phenomenon, we carried out simulations employing a hybrid methodology using molecular dynamics and quantum mechanical approaches. Our results support the hypothesis that the morphological order– disorder transition is related to the change from red to blue phase observed experimentally. The morphological disorder is associated with total or partial twisted arrangements in the polymer backbone, which induces an electronic conjugation length more confined to shorter segments. In addition, the main band of the MEH-PPV UV–Vis spectrum at the lower wavelength is related to the blue phase, in contrast to the red phase found for the more planar backbone chains.pt_BR
dc.identifier.citationMAGALHÃES, C. E. T. de et al. Structural dependence of MEH-PPV chromism in solution. Journal of Molecular Modeling, v. 23, p. 2-5, 2017. Disponível em: <https://link.springer.com/article/10.1007%2Fs00894-017-3239-6>. Acesso em: 16 jan. 2018.pt_BR
dc.identifier.doihttps://doi.org/10.1007/s00894-017-3239-6
dc.identifier.issn0948-5023
dc.identifier.urihttp://www.repositorio.ufop.br/handle/123456789/9421
dc.identifier.uri2https://link.springer.com/article/10.1007%2Fs00894-017-3239-6pt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectOrganic semiconductorpt_BR
dc.subjectMolecular dynamics simulationpt_BR
dc.subjectOrganic electronicspt_BR
dc.titleStructural dependence of MEH-PPV chromism in solution.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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