Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes

In this work, a quantum–chemical investigation on the structural and opto-electronic properties of oligo(thiophene-phenylene) (4TP) is carried out. The results are discussed in comparison with the properties of corresponding oligothiophene (8T) and oligophenylene (8P). As the opto-electronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials.