Abstract
Molecular modeling shows potential applications for calculating physical as well as chemical parameters of many molecular systems. Physical parameters such as HOMO-LUMO band gap energy (ΔE), total dipole moment (TDM) and the molecular electrostatic potential (MESP) are reflecting the reactivity of the given chemical structure. So, the effect of titanium dioxide (TiO2) and silicon dioxide (SiO2) upon Polyvinyl chloride PVC is studied in terms of physical properties. Such parameters were calculated with density functional theory: B3LYP using LANL2DZ basis set. Model molecules for PVA, TiO2, SiO2, PVA/TiO2, PVA/SiO2 and PVA/TiO2/SiO2 were optimized then ΔE, TDM and MESP were calculated at B3LYP/LANL2DZ. The results indicated that the reactivity of PVA is improved as a result of interaction with TiO2 and SiO2.
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