Experimental and Computational Chemistry studies on the inhibition of the Corrosion of Mild Steel in H₂SO₄ by (2s,5s,6r)-6-(2-(aminomethyl)-5-(3-(2-chlorophenyl)isoxazol-5-yl)benzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

摘要

Inhibition of the corrosion of mild steel in 0.1 M H2SO4 by (2S,5S,6R)-6-(2-(aminomethyl)-5-(3-(2- chlorophenyl)isoxazol-5-yl)benzamido)-3,3-dimethyl-7-oxo-4-thia-1 azabicyclo[3.2.0]heptane-2- carboxylic acid (AMPX) was studied using experimental (gravimetric, gasometric and thermometricmethods) and quantum chemical methods. The results obtained from the experiments revealed that the%inhibition efficiencies at various concentrations of AMPX decrease with increase in temperature butincreased with increasing concentrations. The adsorption of the inhibitor on mild steel surface isspontaneous and supported the Langmuir adsorption model. Synergistic studies between the inhibitorand potassium halides (KI, KBr and KCl) indicated that the inhibition potentials of AMPX can beenhanced through synergistic combinations with halides. Quantum chemical consideration indicatedthat semi empirical parameters calculated for AMPX are comparable to those of other inhibitors.Results obtained from condensed Fukui function and Huckel charge analyses indicated that the site forelectrophilic attack in AMPX is in the amide nitrogen (N14). The energy of interaction and protonaffinity for all possible adsorption sites in AMPX have been calculated and from the results obtained,AMPX can easily be protonated, its adsorption is downhill exothermic and preferentially favours theamide nitrogen (N14).