In order to evaluate the effect of the functional group present in the ligand backbone towards corrosion inhibition performances, three Schiff-base molecules namely, (E)-4-((2-(2,4-dinitrophenyl)hydrazono)methyl)pyridine (L¹), (E)-4-(2-(pyridin-4-ylmethylene)hydrazinyl)benzonitrile (L²) and (E)-4-((2-(2,4-dinitrophenyl)hydrazono)methyl)phenol (L³) were synthesized and used as corrosion inhibitors on mild steel in 1 M HCl medium. The corrosion inhibition effectiveness of the studied inhibitors was investigated by weight loss and several sophisticated analytical tools such as potentiodynamic polarization and electrochemical impedance spectroscopy measurements. Experimentally obtained results revealed that corrosion inhibition efficiencies followed the sequence: L³ > L¹ > L². Electrochemical findings showed that inhibitors impart high resistance towards charge transfer across the metal–electrolyte interface and behaved as mixed type inhibitors. Scanning electron microscopy (SEM) was also employed to examine the protective film formed on the mild steel surface. The adsorption as well as inhibition ability of the inhibitor molecules on the mild steel surface was investigated by quantum chemical calculation and molecular dynamic (MD) simulation. In quantum chemical calculations, geometry optimized structures of the Schiff-base inhibitors, electron density distribution in HOMO and LUMO and Fukui indices of each atom were employed for their possible mode of interaction with the mild steel surfaces. MD simulations revealed that all the inhibitors molecules adsorbed in parallel orientation with respect to the Fe(110) surface.

On mild steel surface in 1 M HCl medium corrosion inhibition performances of three Schiff base inhibitors (L ¹ , L ² and L ³ ) are investigated both experimentally and theoretically (DFT and MD simulation studies).