Electronic structures of ferrocene-containing polymers

Electronic structures of polymers, ferrocene (Cp2Fe, Cp = η5-C5H5) in the main chain, were examined using the tight-binding crystal orbital method. Attention was focused on the manner in which the band structures of the polymers were influenced by the bridging moieties between the ferrocenes. Ferrocene-containing polymers with unsaturated carbon bridges possessed relatively wide bandwidths of both the highest occupied band and the lowest unoccupied band. Although the π conjugation was broken at the iron atoms, the unsaturated carbon bridges could form limited delocalization of the π electrons between the neighbouring Cp rings via the bridging moieties.