Theoretical study of a new group of corrosion inhibitors

Abstract

The adsorption mechanism and inhibition performance of two aminobenzene derivatives such as 4-methylbenzene-1,2-diamine (AMPA) and Benzene-1,2-diamine (BD) were investigated as corrosion inhibitors for copper in 2.0 HNO 3 using density functional theory (DFT) at the B3LYP/6-31G(d, P) basis set level in order to investigate the relationship between their molecular and electronic structure and inhibition efficiency. The quantum chemical properties such as EHOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), hardness (η), softness (S), the absolute electronegativity (χ), the fractions of electrons transferred (ΔN) and the electrophilicity index (ω) were calculated. The relation between the inhibition efficiency and quantum chemical parameters have been discussed in order to elucidate the inhibition mechanism of this compounds.