Experimental and Quantum Chemical Investigation of New Organic Material Based on Thiophene, Phenylene and Bipyridine

In this paper, we report first, a synthesis and physical properties of a recent soluble polymer based on thiophene, phenylene and bipyridine. Then, we present a detailed DFT study based on B3LYP/6-31G (d) of geometrical structures and electronic properties of this copolymer. Calculated results are compared with experimental data and based on such comparison we try first, to propose an oligomer model and then to obtain a qualitative understanding the properties of copolymer.