The adsorption and inhibition effect of itraconazole (ICZ) on mild steel in 0.5 M HCl at 303-333 K was studied using gravimetric and quantum chemical methods. The adsorption of ICZ has been tested thermodynamically and was found to be mainly a physical adsorption mechanism and weak chemisorption. The activation and thermodynamic functions (such as Ea, ΔH *, ΔGoads) of dissolution and adsorption processes have been evaluated and discussed. The analyses of the results obtained showed that ICZ inhibits the corrosion of mild steel effectively at moderate temperatures and adsorbs according to the Temkin adsorption isotherm. An attempt to correlate the molecular structure to quantum chemical indices was made using a semi-empirical (PM3) method. Results of the theoretical study indicate that nitrogen and oxygen atoms (O10, O13, N17, N19, O21, N28, N42, N43, and O45) were the reactive sites.
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