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Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

Abstract：

:The optical properties of polymer/solvent systems composed by the polymers P3HT and PolyeraActivInk N2200 under the present of chloroform as solvent are experimentally and theoretically investigated using UV-Vis spectroscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. The study is focused on obtaining the theoretical methodologies that properly describes the experimentally obtained absorption spectra of polymer-solvent complexes. In order to investigate the solvent influence, two different approaches are taken into account: the solvation shell method (SSM) and the polarizable continuum model (PCM). Our findings shown that SSM simulations, which combine MD and DFT calculations, are in good agreement with the experimental data. Moreover, it is obtained that simulations in the framework of PCM do not provide a fair description of the real system. Importantly, these results may pave the way for better descriptions of some optoelectronic properties of interest in polymer/solvent systems. Graphical Abstract ᅟ.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Dias Ledo RM,Leal LA,de Brito Silva PP,da Cunha WF,de Souza LE,Almeida Fonseca AL,Ceschin AM,da Silva Filho DA,Ribeiro Junior LA

doi

10.1007/s00894-016-3196-5

subject

Has Abstract

pub_date

2017-02-01 00:00:00

pages

37

issue

2

eissn

1610-2940

issn

0948-5023

pii

10.1007/s00894-016-3196-5

journal_volume

23

pub_type

杂志文章

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