Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid
By Musa, Ahmed Y.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar; Rahoma, Abdalhamid Ahmad B. & Mesmari, Hussein
Published in Journal of Molecular Structure
2010
Abstract
The inhibition ability of 4,4-dimethyloxazolidine-2-thione (DMT) for mild steel corrosion in a 1 M HCl solution at 30 °C was studied by means of potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) technique, and scanning electron microscopy (SEM). Quantum chemical calculation based on PM3 method was performed on DMT. The molecule structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution and the fraction of electrons (ΔN) transfer from inhibitor to mild steel were calculated and discussed. Results showed that DMT performed as good inhibiting effect for the corrosion of mild steel in a 1 M HCl solution and inhibition efficiency is higher than 82% at 4 à-- 10-3 M DMT. Results indicate that the inhibition efficiencies increased with the concentration of DMT and the area containing S atom is most possible site for bonding the mild steel surface by donating electrons to the metal. Adsorption of the inhibitor on the mild steel surface followed Langmuir adsorption isotherm and the value of the free energy of adsorption ΔGâ--‹ads indicated that the adsorption of DMT molecule was a spontaneous process and was typical of chemisorptions.