Electrochemical, theoretical, and surface adsorption studies of tetrazoles analogues of amino acids in acidic media

With the aim of finding new efficient heterocyclic molecules for the inhibition of mild steel, we studied the efficiency of two derivatives of tetrazolic amino acids, 2-((tert-butoxycarbonyl)amino)− 4- Methyl (5-(4-hydroxyphenyl)− 2 H-tetrazol-2-yl)butanoate (AN8) and 2-((tert-butoxycarbonyl)methyl)amino)− 4-(5-(4- (thiophen-2-yl)phenyl)− 2 H-tetrazol-2-yl)butanoate (AN11). in a 1 M hydrochloric acid solution. By coupling many methods such as polarization curves, the EIS method to study the effect of the concentration of the compounds studied. The order of efficiency obtained by the experimental part was confirmed by theoretical results using DFT method at B3LYP/6–311 G (d,p) and Monte Carlo simulation in order to confirm the high efficiency of the studied compounds. The result shows that AN8 inhibitors protect mild steel against corrosion more than AN11 reaching 84 % and 76 % at 10−3 M concentrations of AN8 and AN11, respectively. Then, the different models of adsorption isotherms were tested to understand the adsorption behavior of tetrazolic amino acid derivatives. [Display omitted] •Tetrazolic amino acid derivatives were used for the creation of a thin solid film on the metal surface.•AN8 and AN11 show 82% and 76% corrosion inhibition efficiency at 10−3 M, respectively.•SEM micrographs show their visible surface adsorption on the metal surface.•Electrochemical outcomes suggest its mixed type of inhibitor nature.•DFT and MD simulations agree with the experimental results.