Prediction of Molecular Characteristics and Molecular Spectroscopy of Hydrochloric Acid-Doped Poly(ortho-Anthranilic Acid-co-para Nitroaniline) Thin Film

Hydrochloric acid-doped poly( ortho -anthranilic acid-co- para -nitroaniline) [PoApNA] is synthesized by oxidative polymerization using ferric chloride in acidic aqueous medium. The chemical structure of resulting doped copolymer was characterized by different techniques including Fourier transform infrared (FT-IR) spectroscopy, UV–visible spectroscopy, x-ray powder diffraction (XRD) and scanning electron microscopy. A thin film with ≅ 200 nm is fabricated from the considered doped copolymer by spin coatiue. Density functional theory and its molecular property implementations for [PoApNA] is reported. The developed theoretical parameters are applied for the calculations of molecular structures, FT-IR, Raman vibration, vibrational energies, and XRD. The optical band transitions are calculated by directly allowed transitions with energy gap values. A matrix model of a single oscillator is analyzed to conclude the core dispersion factors. The results of the optical characteristics confirm a thin film from [PoApNA] TF constructed heterojunction can be utilized as a solar cell and transistors.