A quantum chemical study on structural and electronic properties of new π-conjugated polymer named poly(4-methylthioazole-2,5-diyl)

Abstract

Organic conjugated polymers based on heterocylic ring exhibit semiconducting properties associated with the p 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 structural and optoelectronic properties. The numerical predictions are compared to our experimental results. The ground state optimized structures and energies are obtained using the molecular orbital theory and the DFT (B3LYP/6-31G (d)) calculations. © 2011 VBRI press.