A Quantum Chemical Study On Structural And Electronic Properties Of New Pi-conjugated Polymer Named Poly(4-methylthioazole-2,5-diyl)

Organic conjugated polymers based on heterocylic ring exhibit semiconducting properties associated with the π molecular orbitals delocalized along the polymer chains. These materials have attracted much interest for potential applications in optoelectronic devices due to their unique electronic and photonic properties. Recently, interesting studies have been devoted to the synthesis, characterization, physical and chemical properties and variety of these materials. In this work, a quantum-chemical investigation on the structural and opto-electronic properties of new polymer named poly (4-methylythioazole-2.5- diyl)s is carried out. We present a detailed DFT study of geometrical structures and electronic properties of this organic material. 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 polymer. We discuss the influence of chain length on stru