DFT investigations of a copolymer of Dimeric Pyrrole and Dimeric 3-methyl furan

Abstract

Conducting polymers are mainly used for the electronic applications, owing to its large surface area, good environmental stability, low cost, flexibility, and simplicity in synthesis. Among the conducting polymers, Dimeric Pyrrole and its copolymers are the most widely investigated and promising for commercial applications. Copolymerization is the best route to modify the conductivity of copolymers than their host polymers. The present work investigates the stability analysis and the electronic properties in terms of the HOMO-LUMO gap, DOS plot, and the electron density of dimeric Pyrrole, dimeric 3-methylfuran, and their copolymer using a density functional theory (DFT). We observed that the stability increases as the total energy in the copolymer of dimeric Pyrrole and dimeric 3-methylfuran decreases than its host dimers. The negative total energy confirms the stability of the copolymer than its host polymers. The electron density predicted the electron behavior of the atoms present in the system. As a result, we conclude that computationally synthesized copolymer with improved stability and better electronic properties (HOMO-LUMO gap, DOS profile, and electron density), maybe a better choice for the polymeric sensors sensor for drug molecules and their metabolic intermediates.