Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L~(-1) HC1 medium: An experimental, density functional theory and molecular dynamics simulation study

摘要

Two hitherto unexplored double condensed Schiff bases, namely, 4-(4-((Pyridin-2-yl)methyleneamino)phenoxy)-N-((pyridin-2-yl)methylene)benzenamine (PMB) and 4-(4-(4-((Pyridin-2-yl)methyleneamino)phenoxy)phenoxy)-N-((pyridin-2-y1)methylene)benzenamine (PPMB) were synthesized and their corrosion inhibitive performances on mild steel have been investigated in 1 mol L-1 HCl medium by gravimetric and electrochemical measurements. Field emission scanning electron microscopy, energy dispersive X-ray spectroscopy and atomic force microscopy affirmed the formation of protective films on mild steel surfaces. Contact angle measurement revealed the hydrophobic nature of surface modified by the inhibitor molecules applied in the corrosive solution. The influence of molecular configuration in corrosion inhibition behaviour of inhibitors has been explored by DFT, DFTB calculation and MD simulation.