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- W2065193318 abstract "In search of stable and small band-gap polymers, we have quantum-chemically investigated the electronic structures of various polypentafulvalenes (PFVs), which are degenerate or nearly degenerate in the ground state. Geometrical parameters of the polymers were optimized through semiempirical Hartree−Fock band calculations at the Austin model 1 (AM1) level. Electronic structures of the polymers were obtained through modified extended Hückel band calculations by adopting AM1-optimized geometries. In comparison with trans-polyacetylene (t-PA), PFV was estimated to possess a small band gap (corresponding to λmax) of 1.13 eV and a high oxidation potential, even though the polymeric chain exhibits a bond-length alternation whose value is similar to that of t-PA. These results come from the strong bonding interactions between the frontier orbitals of the t-PA-like backbone and the π* orbitals of the vinylene fragments. It is found that methoxy substitution at C5 and C5‘ decreases the band gap by 0.38 eV, whereas the substitution at C4 and C4‘ increases the band gap by 0.26 eV. In cyano-substituted PFVs, the trend is reversed. Fusion with vinylene−X fragments (X = O, S, NH) does not significantly affect the band gap of PFV but decreases the oxidation potential. We explained the effect of electron-donating and -accepting substituents and fusion of the vinylene−X fragments on the electronic properties of PFV through molecular orbital arguments." @default.
- W2065193318 created "2016-06-24" @default.
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- W2065193318 date "1999-12-11" @default.
- W2065193318 modified "2023-10-02" @default.
- W2065193318 title "Small Band-Gap Polymers: Quantum-Chemical Study of Electronic Structures of Degenerate π-Conjugated Systems" @default.
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- W2065193318 doi "https://doi.org/10.1021/cm990496n" @default.
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