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- W2007240783 abstract "The electronic structure and properties of benzobisthiadiazole-based alternating donor–acceptor conjugated oligomers and their periodic copolymers of donor and acceptor units with ratios of 1:1 and 2:1 were investigated systematically using the density functional theory method. The donors include thiophene, thieno[3,2-b]thiophene and pyrrole. The ratio of donor to acceptor units (D:A ratio) plays a very important role in the geometric and electronic properties. The intramolecular charge transfer increases and the bond length alternation decreases with an increase in the D:A ratio for these oligomers and polymers. Moreover, an increase in D:A ratio can greatly reduce the band gap and effective mass of holes and electrons for these alternating donor-acceptor conjugated copolymers. The unusually large intramolecular charge transfer caused by intramolecular hydrogen bonds reveals that pyrrole is not only a strong electron donor but also a potential hydrogen bond donor. The theoretical results suggest those copolymers possessing a D:A ratio of 2:1 are better candidates for conducting materials compared to those with a D:A ratio of 1:1. The almost zero band gap, large bandwidth and small effective mass of holes and electrons of poly(4,8-bis(thieno[3,2-b]thiophene-2-yl)benzo[1,2-c:4,5-c′]bis[1,2,5]thiadiazole) indicate that it is a very good candidate for an electrically conductive material. Copyright © 2010 Society of Chemical Industry" @default.
- W2007240783 created "2016-06-24" @default.
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- W2007240783 date "2010-09-15" @default.
- W2007240783 modified "2023-10-16" @default.
- W2007240783 title "Molecular design and density functional theory investigation of novel low-band-gap benzobisthiadiazole-based systems: from monomer to polymer" @default.
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- W2007240783 doi "https://doi.org/10.1002/pi.2928" @default.
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