Abstract
Electronic properties of polypyrrole and polythiophene involving α-β linkages have been studied using the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method. It has been found that in such polymers the degree of π-conjugation is reduced and that the nature of the band gap varies compared with polymers consisting of only α-α′ (normal) linkages. It is mentioned that formation of the bipolaron structure along several pyrrole or thiophene rings with α-β linkages will be difficult.
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