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

Content Provider	Springer Nature Link
Author	Dias Ledo, Rodrigo Maia Leal, Lucia Almeida Brito Silva, Patrick Pascoal da Cunha, Wiliam Ferreira Souza, Leonardo Evaristo Almeida Fonseca, Antonio Lucia Ceschin, Artemis Marti da Silva Filho, Demétrio Antonio Ribeiro Junior, Luiz Antonio
Copyright Year	2017
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
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	23
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-01-24
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	P3HT PolyeraActivInk N2200 Solvent Optical properties Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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