Quantum Chemical Studies and Molecular Modeling of the Effect of Coriandrum Sativum L. Compounds as Corrosion Inhibitors on Aluminum Surface

Abstract

Corrosion inhibition activity of Coriandrum sativum L. compounds namely: terpinen-4-ol, anethole and limonene on aluminium (110) surface was investigated by quantum chemical parameters calculation and molecular dynamics simulation. Quantum chemical parameters such as E_HOMO (Highest occupied molecular orbital energy), E_LUMO (Lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), global hardness (η), global softness (σ), the absolute electronegativity (χ) and the fractions of electrons transferred (ΔN) from the Coriandrum sativum L. molecules to aluminum surface were studied to investigated their relative corrosion inhibition performances.  The local reactive sites parameters of the studied molecules has been analyzed through fukui functions and condensed softness indices. Furthermore, adsorption energies of the inhibitor molecules on Al (110) surface were analyzed using molecular dynamic simulation. The binding strength of inhibitor molecules on the aluminium metal surface follow the order terpinen-4-ol > limonene>anethole. In view of the above, our approach will be helpful for easy Quantum chemical calculations and Molecular dynamics simulation prediction for a potential inhibitor from a variety of similar inhibitors and subsequently in their rational designed synthesis for corrosion inhibition application following a wet chemical synthetic route.