Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Abstract

In the present manuscript a brief discussion about the new generation of plastic or polymer also called materials of 21st century was conducted. A comparative study of the structural, electronic and spectroscopic properties of the three heterocyclic polymers polypyrrole, polythiophene and polyfuran in neutral form of particular interest has been carried out using the result of Density Function Theory B3LYP/6-31G (d, p) methods. Also how theoretical methods utilizing quantum chemical calculations can be employed to study various properties of these new generation polymers and what information's can be drawn from them about their structural and electronic properties has been discussed. Our major concern is to study the effect of heteroatom i-e O, N, S on electronic, structural and spectroscopic properties of Furans, Pyrrole and Thiophenes. For this purpose, the important structural properties (geometric parameters, charge analysis) spectroscopic properties (vibrational and VU–vis spectra's) and electronic properties (HOMO, LUMO and band gap) of these polymers are compared. The calculated trend in the values of different properties (electronic, structural and spectroscopic) of the polymers is an excellence agreement with available experimental values. The theoretical calculation predicted the order of more attraction as polythiophene (PTh) ˃ polyfuran (PF) ˃ polypyrrole (PPy) from optimized geometric parameters, the Spectroscopic study predict that the λmax absorption shown in the order of PTh ˃ PF ˃ PPy, the HOMO, LUMO and band gap calculation also go side by side with the result obtained from structural and spectroscopic properties calculation