Investigation of Two Chalcone Derivatives as Aluminum Corrosion Inhibitors

Inhibition efficiencies of two Chalcone derivatives [3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one as an inhibitor (I) and 3-(4-hydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one as an inhibitor (II)] has been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), dipole moment (μ), polarizability (α), molecular surface area and the fraction of the transferred electron (ΔN) have been calculated at the B3LYP level of theory with 6-31+G ** basis set. In consistent with experimental data, theoretical results showed that the order of inhibition efficiency is II>I.

Keywords:

Aluminum , Corrosion inhibition , Density functional theory (DFT) , Chalcone derivatives