Modelling polymers with side chains: MEH-PPV and P3HT
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Data
2013-04-01
Autores
Batagin-Neto, A. [UNESP]
Oliveira, E. F. [UNESP]
Graeff, C. F O [UNESP]
Lavarda, F. C. [UNESP]
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Resumo
Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] (MEH-PPV) and poly[3-hexylthiophene] (P3HT) in solutions, taking into account the influence of side chains on the polymer conformation. Molecular dynamics and semi-empirical quantum mechanical methods were used for structure optimisation and evaluation of optical properties. The methodology allows to describe structural and optical characteristics of the polymers in a satisfactory way, as well as to evaluate some usual simplifications adopted for modelling these systems. Effective conjugation lengths of 8-14.6 and 21 monomers were obtained for MEH-PPV and P3HT, respectively, in accordance with experimental findings. In addition, anti/syn conformations of these polymers could be predicted based on intrinsic interactions of the lateral branches. © 2013 Copyright Taylor and Francis Group, LLC.
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Palavras-chave
Electronic structure calculation, MEH-PPV, Modelling branched polymers, P3HT, Branched Polymer, Effective conjugation length, Electronic structure calculations, Optical characteristics, Quantum mechanical method, Structure optimisation, Conformations, Electronic structure, Molecular dynamics, Optical properties, Quantum theory, Structural optimization, Polymers
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Molecular Simulation, v. 39, n. 4, p. 309-321, 2013.