Synthesis, adsorption and corrosion inhibiting effect of three new Schiff base compounds on mild steel in 1.0 M HCl were explored using weight loss, electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization techniques. The empirical results showed that three Schiff base compounds inhibited the corrosion reaction in aggressive acid medium. Impedance results indicate that the three organic compounds were adsorbed on the mild steel/solution interface, while polarization data show that the three compounds performed typically as a mixed-type inhibitor. A theoretical study of the adsorption performance of some of the components of Schiff base inhibitors was carried out in the basis of the density functional theory (DFT) and Monte Carlo simulations.