Evaluation of the Corrosion Resistance of Structural Steel (S355) in 3.5% Sodium Chloride Solution Using a Novel 1,2,3-Triazole Derivative. Experimental Design, Quantum Chemical Insights, and Statistical Analysis

A new 1,2,3-triazole compound namely 3-[4-(4-amino-phenyl)-[1,2,3]triazol-1-yl]-propyl}-phosphonic acid diethyl ester (APTP)), was synthesized under click chemistry regime and effectively tested as potential inhibitor for structural steel (S355) in 3.5% sodium chloride solution. The corrosion-inhibiting properties were examined through a combination of weight loss measurements and the electrochemical impedance spectroscopy (EIS). The results demonstrated that APTP significantly suppresses the structural steel corrosion, with an inhibition efficiency of 92.8% observed after 30 min of immersion. A blend of statistical analysis was employed to gain a comprehensive understanding of the corrosion parameters, providing a detailed insight into their effects and interactions. The maximum inhibition efficiency (IE %) of 93.06% was predicted by the full factorial design (FFD) with the conditions of 10 h of immersion time (A), an inhibitor concentration of 0.005 M (B), and a temperature of 25°C (C). The statistical model used to predict IE % proved to be advantageous, demonstrating strong accuracy and reliability in its prediction. DFT calculations and molecular dynamics simulations support the experimental finding.