Effect of ZnO and TiO<inf>2</inf> on the reactivity of some polymers

Abstract

© Copyright 2017 American Scientific Publishers All rights reserved. Both density functional theory (DFT) at B3LYP level and QSAR are conducted to study the effect of metal oxides on some polymers namely polyvinyl alcohol PVA, polyvinyl chloride PVC, polyvinylidene fluoride PVDF and polyaniline PANi. Both ZnO and TiO2 are supposed to interact with each polymer as hydrogen bonding branched to the end monomer of the studied polymers. Results indicate that, adding ZnO and TiO2 increases the reactivity of the studied polymers in terms the increase in the calculated total dipole moment and decreasing the calculated band gap energies of the studied polymers. QSAR descriptors confirm the obtained DFT results and indicate the reason for suitability of metal oxide nanocomposite for wide range of application including biological applications.