This work describes the use of density functional theory (DFT) at B3LYP with at 6-311G (d,p) basis sets to examine the relationship between the spectral and structural properties of PVA and the PVA/TiO 2 nanocomposite, as well as the modifications in molecular structure, fragmentation products and optical properties after exposure to gamma rays. At 6-311G (d,p) basis sets in the ground state, a thorough vibrational analysis has been carried out using the density functional theory (DFT) method. The experimental infrared spectra and the vibrational wave number results correlate well. Using frontier molecular orbital energies (HOMO-LUMO), the molecule’s energy gap is assessed. The molecule’s chemical reactivity and intermolecular charge transfer occurred within the molecule. The softness and reactivity parameters that are utilized to determine the nucleophilic and electrophilic behavior of particular sites within the compound are provided by the chemical descriptors. Moreover, hydrogen bonding and the molecule’s reactive behavior are explained by the molecular electrostatic potential surface (MEP). This shift of electron density in the ring is the result of natural bond orbitals (NBO) study. The HS-GC/MS data suggest that gamma irradiation causes the PVA-TiO 2 polymer’s bonds to cleave, producing new components that are vulnerable to further fragmentation events that result in the formation of fragments. The FTIR results show that the structure of the films is affected by the dosage amount and γ-irradiation, revealing clear variations in the functional properties of the films. There has been a change in the irradiated nanocomposite films’ optical parameters. The potential use of the investigated nanocomposite films in integrated optoelectronic applications is revealed by this improvement in their properties.
Zaki et al. (Mon,) studied this question.