THEORETICAL STUDY OF 2-METHYL BENZOAZOLE AND ITS DERIVATIVES AS CORROSION INHIBITORS ON ALUMINIUM METAL SURFACE

Abstract

Corrosion inhibition efficiency potentials of 2-methyl benzoazole and its derivatives on Aluminium metal were studied throughthe evaluation of their quantum chemical parameters and molecular dynamics simulations approaches. Quantum chemical parameterswere used to calculate the electronic properties of the inhibitor molecules in order to correlate their inhibition withtheir molecular structure. The quantum chemical parameters include :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 molecules to the metal. Furthermore, the local reactivity of the molecules was analyzed through the Fukui functions and found to be located on the molecule’s heteroatoms (sulphur, oxygen, nitrogem and selenium). The molecular dynamic simulation results showed that the adsorption energy is low, negative and within the threshold of physical adsorption mechanism.The order of inhibition efficiency of the studied 2-methyl benzoazole and its derivatives on Aluminium metal is2-MBT>2-MBS>2-MBI>2-MBX>2-MBA.