A theoretical approach to the inhibitive effect of two new Schiff base compounds

Abstract

The corrosion inhibition of mild steel was investigated using theoretical calculations in 2,2-[2,2-{2-hidroxy propane-1,3diyl}bis(oxy)bis(2,1-phenylene)]bis(methane-l-yl-l-ylidene ) bis(azan-l-yl-l-ylidene)diphenol (DF1) and 2,2-[2,2-{ethane-1,2diylbis(oxy)}bis(2,1-phenylene)]bis(methane-l-yl-l-ylidene)bis(azan-l-yl-l-yl-idene) diphenol (DF2). Various quantum chemical descriptors like E_HOMO, E_LUMO, ΔE, chemical hardness were calculated and discussed.

Keywords

• Quantum chemical calculations
• DFT
• electrochemical impedance spectroscopy (EIS)
• mild steel
• adsorption

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