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A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor-acceptor type conjugated polymer

BROWSE_DETAIL_TITLE_ALTERNATE: A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor-acceptor type conjugated polymer

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BROWSE_DETAIL_TYPE: Article

BROWSE_DETAIL_PUBLISH_STATE: Published

BROWSE_DETAIL_FORMAT: No File

BROWSE_DETAIL_LANG: English

BROWSE_DETAIL_REFEREED: YES

BROWSE_DETAIL_ISIWOS: YES

BROWSE_DETAIL_CREATORS: KAYI, Hakan (Author), Elkamel, Ali (Author),

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BROWSE_DETAIL_DOI: 10.1016/j.comptc.2014.12.011

BROWSE_DETAIL_URL: http://www.sciencedirect.com/science/article/pii/S2210271X14005416

BROWSE_DETAIL_SOURCE: http://www.sciencedirect.com/science/article/pii/S2210271X14005416


BROWSE_DETAIL_PUBLISHER: Computational and Theoretical Chemistry BROWSE_DETAIL_PUBLICATION_NAME: A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor–acceptor type conjugated polymer BROWSE_DETAIL_PUBLICATION_LOCATION: Computational and Theoretical Chemistry BROWSE_DETAIL_PUBLICATION_DATE: 15-02-2015 BROWSE_DETAIL_PUBLICATION_VOLUME: 1054 BROWSE_DETAIL_PUBLICATION_PAGE: 38-45


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Quantum chemical calculations are performed using density functional theory (DFT) to investigate the HOMO–LUMO energy gap of the 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based (FSeF) donor–acceptor type conjugated polymer which ascertains the optoelectronic properties and plays a crucial role, especially in polymeric solar cell applications. In this paper, the most stable conformers of the FSeF monomer and its corresponding oligomers are investigated at the B3LYP/Def2TZV and B3LYP/LANL2DZ levels of theory, and their molecular structures are revealed. The band gap of the polymer is determined by linear-fitting and extrapolation of the DFT data. This gap is found to be 1.44 eV and 1.45 eV by the B3LYP/Def2TZV, and B3LYP/LANL2DZ with PCM calculations, respectively. Our theoretical findings related to the band gap of the FSeF polymer (PFSeF) are in good agreement with other experimental studies in the literature and, hence, the theoretical methods used in this study are promising for the design of similar donor–acceptor type novel conjugated polymers.


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