Ayachi, S. and Ghomrasni, S. and Bouachrine, M. and Hamidi, M. and Alimi, K. (2013) Structure-property relationships of soluble poly(2,5-dibutoxyethoxy-1,4- phenylene-alt-2,5-thienylene) (PBuPT) for organic-optoelectronic devices. Journal of Molecular Structure, 1036. pp. 7-18.

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Abstract

In this work, we have analyzed the vibrational, optical and emission properties of soluble copolymer denoted poly(2,5-di-butoxyethoxy-1,4-phenylene- alt-2,5-thienylene) (PBuPT) by combining experimental and theoretical studies. Extrapolated Ionization Potentials (IPs), Electron Affinities (EAs) and energy gaps were determined employing Density Functional Theory (DFT) method. Theoretical analyses have been performed in order to understand deeply the interesting role played by the intra-molecular S⋯O interactions in determining the planarity of the copolymer. Further, an intra-molecular charge transfer for the copolymer has been proposed through the alternating donor-acceptor conjugated systems. In addition, vibrational, optical and emission spectra of three repeat units model compound have been simulated and compared to the experiments. Based on these results, we have described attentively the structure-property relationships of those samples which could be exploited as an active layer in organic optoelectronic devices. © 2012 Elsevier B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: Active Layer; Conjugated systems; Density functional theory methods; DFT calculation; Donor-acceptors; Emission properties; Emission spectrums; Intra-molecular charge transfer; Model compound; Organic optoelectronics; Planarity; Raman; Repeat units; Spectra simulations; Structure property relationships; Theoretical study, Aromatic compounds; Charge transfer; Computer simulation; Density functional theory; Emission spectroscopy; Ionization potential; Molecular structure; Optical properties; Optoelectronic devices, Copolymers, Ips
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45
URI: http://eprints.umi.ac.ma/id/eprint/1944

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