Structural dependence of MEH-PPV chromism in solution.
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Data
2017
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Resumo
The 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.
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Organic semiconductor, Molecular dynamics simulation, Organic electronics
Citação
MAGALHÃES, 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.