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- W1613778034 abstract "A quantum-chemical study of conformations and electronic structures of polyheterocyclic derivatives with vinylenediheteroatom substituents at the 3- and 4-positions was performed to search for novel blue-lightemitting conjugated polymers. Conformational potential energy curves of the polymers were constructed as a function of the helical angle (a) through semiempirical Hartree-Fock band calculations at the Austin model 1 level. It is found that poly(3,4-vinylenedioxythiophene) possesses a quite flat curve in the range of α = 51.4°- 120°. Replacing S atoms for O atoms greatly increases repulsion between the neighboring units, and thereby the units become perpendicular to one another. Because of the hydrogen bonding between O and NH, poly(3,4- vinylenedioxypyrrole) is predicted to be anti-coplanar and poly(3,4-vinylenediaminofuran) to be nearly anticoplanar. According to the modified extended Huckel band calculations, the HOMO-LUMO gaps (HLGs) of the polymers, unless the polymer chains are twisted, are close to or slightly smaller than those of their respective mother polymers. Among the polymers, poly(3,4-vinylenedioxythiophene) is presumed to be the most probable candidate for a blue-light emitter because its HLG is within the range of the electronic requirement for blue-light emitters." @default.
- W1613778034 created "2016-06-24" @default.
- W1613778034 date "2003-07-20" @default.
- W1613778034 modified "2023-10-18" @default.
- W1613778034 title "Molecular Design of Novel Conjugated Polymers for Blue-Light-Emitting Devices" @default.
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- W1613778034 doi "https://doi.org/10.5012/bkcs.2003.24.7.961" @default.
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