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A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers

BROWSE_DETAIL_TITLE_ALTERNATE: A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers

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BROWSE_DETAIL_TYPE: Article

BROWSE_DETAIL_PUBLISH_STATE: Published

BROWSE_DETAIL_FORMAT: No File

BROWSE_DETAIL_LANG: English

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BROWSE_DETAIL_CREATORS: KAYI, Hakan (Author),

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BROWSE_DETAIL_DOI: 10.1007/s00894-014-2269-6

BROWSE_DETAIL_URL: http://link.springer.com/article/10.1007/s00894-014-2269-6

BROWSE_DETAIL_SOURCE: http://link.springer.com/article/10.1007/s00894-014-2269-6


BROWSE_DETAIL_PUBLISHER: Journal of Molecular Modeling BROWSE_DETAIL_PUBLICATION_NAME: A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers BROWSE_DETAIL_PUBLICATION_LOCATION: Journal of Molecular Modeling BROWSE_DETAIL_PUBLICATION_DATE: 01-06-2014 BROWSE_DETAIL_PUBLICATION_VOLUME: 20 BROWSE_DETAIL_PUBLICATION_PAGE: 2269


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The energy gap, Eg, between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels that determines the electronic and optical properties of 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole (FSF) polymer is calculated by performing quantum chemical calculations. First, we theoretically investigated the most stable conformers of FSF monomer and its corresponding oligomers at the B3LYP/6-31G(d) and B3LYP/LANL2DZ levels of theory. We reveal the theoretical molecular structure of this very recently synthesized novel monomer and its oligomers for the first time in the literature. Our results from the B3LYP/6-31G(d) calculations indicated that FSF polymer has a low HOMO-LUMO gap of 1.55 eV to be in good agreement with the experiments. Experimental design and synthesis of novel conjugated polymers require time-consuming and expensive procedures. The findings from this study are promising for the use of computational methods in the design of the novel conjugated polymers, and help to narrow the materials to be used in design and synthesis of conjugated polymers with desired properties.


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