DFT study for some components of olea europae

Abstract

The hazardous effects of corrosion influence not only metals but also environment and human health. Furthermore, cost of corrosion deeply strokes the economics of industrialized nations. In order to combat corrosion, especially in closed-circuit system and metal pickling, the use of organic inhibitor compounds is the most practically and effective method. The risk of organic inhibitors is their waste products may have environmental hazards. Therefore, attention has been focused on “green inhibitors” which are plant and seeds extracts, etc. Because they serve as various sources of naturally synthesized chemical compounds which are ecofriendly, cheap, readily available and renewable sources of materials and can be produced by simple extraction procedures. In this study, adsorption and corrosion inhibition properties of olea europae components which are green inhibitors were investigated theoretically. The molecular optimizations were performed using the Density Functional Theory (DFT) with the Beck’s three parameter exchange functional and the Lee–Yang–Parr non-local correlation functional (B3LYP) with 6-311++G (d, p) basis set of atomic orbitals as implemented in Gaussian 03 program package. The energy of highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (∆E) between LUMO and HOMO, dipole moment, Mulliken charges on the backbone atoms were determined. The optimized molecular structures and HOMO, LUMO surfaces were visualized using Gauss View program package.