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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 7
BKCSDE 24(7)
July 20, 2003 

Molecular Design of Novel Conjugated Polymers for Blue-Light-Emitting Devices
Sung Y. Hong
Quantum-chemical investigation, Blue-light-emitting polymer, Conformation, Electronic structure, Heterocyclic polymers
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 a= 51.4o- 120o. 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.
961 - 966
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