Synthesis, Characterization, And Theoretical Study Of Novel Conducting Polymers

Abstract

This study explores the synthesis and characterization of conductive hybrid polymers, focusing on the structural, electronic, and spectroscopic properties of polypyrrole (PPy). Polypyrrole was synthesized via oxidative chemical polymerization and further modified using a core-shell polymerization technique to integrate copper oxide (CuO) nanoparticles (20 nm), forming a hybrid polymer. The structural and spectroscopic properties were characterized using Fourier Transform Infrared Spectroscopy (FTIR) and UV-Vis spectroscopy, with the maximum absorbance wavelength (λmax) and energy gap calculated. The morphology and crystalline structure were examined through X-ray diffraction (XRD). The impact of CuO nanoparticles on the polymer's electrical properties was evaluated, showing a significant improvement in conductivity, reaching up to 10^-2 ohm^-1, measured by alternating current (AC) techniques.

Additionally, the study utilized Density Functional Theory (DFT) with the B3LYP/6-311G++(d,p) level to theoretically investigate the polymer's properties, providing insights into the electronic structure, including the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and band gap. The theoretical findings, particularly regarding the role of the nitrogen heteroatom, were compared with experimental data, showing excellent agreement. This research highlights the potential advancements in materials science and technology through the development of hybrid polymers with enhanced electrical and structural properties.