Synergistic Experimental and Computational Approaches for Evaluating Pyrazole Schiff Bases as Corrosion Inhibitor for Mild Steel in Acidic Medium

•It is reported that two pyrazole Schiff bases were conveniently synthesized.•Through a variety of techniques, including EIS, PDP, SEM, EDX, and Contact angle were employed to examine surface morphology.•DFT, MD and RDF experimental and adsorption studies, collectively confirmed strong adsorption capacity.•Temperature and concentration effects have been meticulously studied.•At room temperature, a remarkable 94.60% corrosion inhibition efficacy was attained. In this investigation, the efficiency of a pyrazole Schiff base as a corrosion inhibitor for mild steel in an acidic setting (1M HCl) was examined. Several tests, including electrochemical impedance spectroscopy (EIS), weight loss (WL), and potentiodynamic polarization (PDP), showed the inhibitor's strong efficiency in averting corrosion on the metal surface. Inhibition efficiencies for CPMNA and CMPMA at 300 ppm and 298 K, respectively, were 94.60% and 91.99%. Inhibition efficiencies varied with temperature and inhibitor concentration. At 318K, their efficiency marginally declined to 89.17% and 88.20%.We also delved into the kinetic and thermodynamic properties of inhibitor sorption and mild steel deterioration. The Gibbs free energy of adsorption (Gads), which includes chemisorption and physisorption, indicates multimodal adsorption. Surface data further confirmed these observations. Research performed on surface morphology, including contact angle (CA) measurements, electron dispersive X-ray (EDX), and scanning electron microscopy (SEM), provided additional support for these inferences. Fukui functions, Density Functional Theory (DFT), Molecular Dynamics Simulation (MDS), and RDF analysis were several instances of computational simulation strategies that verified good agreement with experimental results. Overall, this research offers pertinent information to scientists seeking to create stronger organic corrosion inhibitors. [Display omitted]