Abstract
An examination of quantum chemical and corrosion inhibition studies is carried out to investigate whether any clear links exist between the results of quantum chemical calculations and the experimental inhibition efficiencies. The influence of the investigated triazole Schiff bases, (benzylidine amino) triazole (a), 4βhydroxy 3β(benzylidine amino) triazole (b), 2βhydroxy 3β(benzylidine amino) triazole (c), and 2β hydroxy 3β(naphthylidine amino) triazole (d) on the inhibition of corrosion of the metal surfaces are studied by density functional theory at the B3LYP/6β31G level. The calculated quantum chemical parameters correlated to the inhibition efficiency are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the separation energy (ΞE), the dipole moment (Β΅), the softness (Ο), the total negative charge on the whole molecule (TNC), the total charge on the azoβmethine moiety, the molecular volume (V~i~), and the total energy (TE). A good correlation between the quantum chemical parameters and the experimental inhibition efficiency is found. High inhibition efficiency for corrosion inhibitors can be achieved by controlling their electronic and structural properties.