Quantum chemical studies on the inhibition potentials of some Penicillin compounds for the corrosion of mild steel in 0.1 M HCl

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Abstract
Inhibitive and adsorption properties of Penicillin G, Amoxicillin and Penicillin V potassium were studied using gravimetric, gasometric and quantum chemical methods. The results obtained indicate that these compounds are good adsorption inhibitors for the corrosion of mild steel in HCl solution. The adsorption of the inhibitors on mild steel surface is spontaneous, exothermic and supports the mechanism of physical adsorption. From DFT results, the sites for nucleophilic attacks in the inhibitors are the carboxylic acid functional group while the sites for electrophilic attacks are in the phenyl ring. There was a strong correlation between theoretical and experimental inhibition efficiencies. Figure Response surface plot showing the variation of experimental inhibition efficiency with EHOMO and ELUMO (other variables held constant; ELUMO-HOMO=7.77e V, TE=- 3780 eV, EE=-30800 eV, C-C= 27500 eV, CosAr=348, CosVol=413, IP=8.75 eV and •=9.42 eV) obtained from PM6 model

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