Geometrical, vibrational and physical properties of polyvinyl chloride nanocomposites: Molecular modeling approach

Abstract

© 2019 World Scientific Publishing Company. B3LYP/6-31G(d, p) quantum mechanical calculations were conducted to study polyvinyl chloride (PVC) and PVC with metal oxides (ZnO and CuO). Accordingly, model molecules for PVC; PVC/xZnO; PVC/yCuO and PVC/xZnO/yCuO, where x and y=1, 2 and 3, were proposed. The calculated results of total dipole moment (TDM), HOMO-LUMO energy band gap, and molecular electrostatic potentials (ESPs) indicated that the conductivity of PVC is increased and its surface became more reactive due to interaction with metal oxides. The effect of hydration on PVC was also studied at the same level of theory in order to assess the effect of up to 23 water molecules on PVC. The TDM value of PVC is increased but HOMO/LUMO band gap energy value is decreased because of hydration. Moreover, the results of calculated ESP indicated that the reactivity in the presence of water molecules increased, which could indicate possible degradation of PVC. Additionally, some geometrical parameters were studied. Furthermore, the scaled infrared spectrum (IR) for PVC was also calculated at B3LYP/6-31G (d, p) and indicated that there are two bands at 2990cm-1 and 2975cm-1 in comparison with Fourier transform infrared spectrum (FTIR).