Ahmed Fahmy 1, Rasha M. Khafagy 2, Hanan Elhaes 2 ,  Medhat A. Ibrahim 1, *

1Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622 Dokki, Giza, Egypt

2Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757, Cairo, Egypt

*corresponding author e-mail address: medahmed6@yahoo.com | Scopus ID 8641587100

Biointerface Research in Applied Chemistry, Volume 10, Issue 1, 2020, 4734 – 4739, https://doi.org/10.33263/BRIAC101.734739

ABSTRACT

Molecular and bimolecular properties are important factors to judge the functionality of polymer/biopolymer composites. Accordingly, molecular modeling is conducted to study the electronic properties of Polyvinyl Alcohol (PVA); Sodium Alginate (SA) as well as their composites. Accordingly, Density functional theory (DFT) at B3LYB level using 6-311/G (d, p) basis set is utilized to study the model structures. Total dipole moment (TDM), HOMO/LUMO energy gap, electrostatic potential (ESP) are calculated at B3LYB level for all studied structures. The results of TDM, HOMO/LUMO energy gap and ESP indicated that the TDM increased, HOMO/LUMO energy gap decreased and electro-negativity increased for the structures under study. Thermal parameters at PM6 are calculated including final heat of formation; free energy; entropy; enthalpy and heat capacity as a function of temperature. Thermal parameters show a variation with changing the site of interaction which indicated that the coordination of PVA/SA is an important factor for describing PVA/SA composite.

Keywords: PVA; SA; DFT; TDM and HOMO/LUMO band gap energy.