LAUSR

Abstract The novel heterocyclic compounds, mainly based on the 8-hydroxyquinoline moiety, namely (8-hydroxyquinolin-5-yl) methyl-4-chlorobenzoate Q1 and (8-hydroxyquinolin-5-yl) methyl-4-nitrobenzoate Q2 have been synthesized and identified through different spectroscopic methods (FTIR, 1H, 13C NMR, and Elemental analysis (EA)). Q1 and Q2 were estimated as corrosion inhibitors of mild steel (MS) in the aggressive environment (1 M HCl) utilizing a weight technique (weight loss measurements) and the non-weight techniques (electrochemical techniques), Density Functional Theory (DFT) and Monte Carlo Simulations (MC). However, to better gather information on bonding mechanism of MS surface/inhibitors/1 M HCl medium, the corrosion protection was once also investigated with the aid of ultraviolet-visible spectrophotometry (UV–Vis). Surface studies (SEM) revealed that the HCl medium protected by Q1 and Q2 could prevent the surface damage and decrease the roughness. The results clearly exhibit that the inhibition performance (η %) will increase with an increase in the concentration of Q1 and Q2 achieves maximum value of 96% (Q1) and 92% (Q1) at optimal concentration (10−3 M). Withal, potentiodynamic polarization test results exhibited the influence of Q1 and Q2 on both anodic and cathodic reactions suppression. Inhibitors formed protective layers on metal surface through adsorption as per Langmuir model. The metal dissolution and inhibitor adsorption phenomena have been studied through the estimation of thermodynamic parameters. DFT calculations and MC simulations were exploited to describe the electronic and adsorption properties of Q1 and Q2. The records of both techniques supported the experimental findings.