New soluble copolymer based on thiophene and phenylene as candidate for optoelectronic devices applications: Experimental and theoretical investigations

In this paper, we report first, a synthesis and physical properties of a recent soluble polymer based on thiophene and phenylene. Then, we present a detailed DFT study based on B3LYP/6-31G* of geometrical structures and electronic properties of a series of oligomers. Calculated results are compared with experimental data and based on such comparison we try first, to investigate the effect of the increase of molecular dimensions on the various properties and then to obtain a qualitative understanding the properties of the polymer.