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Corrosion poses a significant problem for several industrial sectors, inducing continuous research and development of corrosion inhibitors for use across a wide range of industrial applications. Here, we report the effectiveness of three newly developed Schiff bases derived from amino acids and 4-aminoacetophenone, namely, AIP , AMB , and AImP , as environmentally friendly corrosion inhibitors for Q235 steel in hydrochloric acid using electrochemical and surface analyses, in addition to theoretical techniques. The electrochemical findings of potentiodynamic polarization (PDP) demonstrated that the explored compounds serve as mixed-type inhibitors and can effectively suppress steel corrosion, with maximal protection efficiencies of 93.15, 96.01, and 77.03% in the presence of AIP , AMB , and AImP , respectively, at a concentration of 10 mM. The electrochemical impedance spectroscopy (EIS) and polarization results confirmed the growth of a durable protective barrier on the steel surface in the existence of the inhibitors, which is responsible for decreasing the metallic dissolution. Results were further supported by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), UV-vis, and Fourier transform infrared (FTIR), which ascribed the development of inhibitor-adsorption films on the steel surface. The results of EDS and XPS analyses demonstrated the existence of the distinctive elements of the inhibitors on the metallic surface. Furthermore, density functional theory (DFT) calculations and Monte Carlo (MC) simulations showed the electronic structure of the examined inhibitors and their optimized adsorption configurations on the steel surface, which helped in explaining the anticorrosion mechanism. Finally, the theoretical and experimental findings exhibit a high degree of consistency., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)