Electronic structures of ferrocene-containing polymers with heteroatom-bridges

The electronic structures of ferrocene-containing polymers with heteroatom-bridges have been examined using the tight-binding crystal orbital method. The relationship between the band structures of the polymers and their bridging moieties was examined. The highest occupied (HO) band of the polymers with saturated carbon-bridges consisted of π-type p orbitals of cyclopentadienyl ring. On the other hand, the polymers with silicon-bridges possessed a localised HO band, which was formed by 3 d z 2 orbitals of iron atom.