Rebaz Obaid Kareem , Rebaz Anwar Omer , Yousif Hussein Azeez , Lana Omer Ahmed , Othman Abdulrahman Hamad
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Abstract
Since corrosion causes significant economic and environmental damage, sustainable corrosion inhibitors are essential. This work examined the corrosion prevention properties of a series of closely related compounds with names: Chloroquine (S1) Hydroxychloroquine (S2) Desethylchloroquine (S3) Desethylhydroxychloeoquine (S4) Bisdesethylchloroquine (S5). With applying DFT/B3LYP/6-31+G(d,p) foundation, also Monte Carlo simulations showed compound adsorption on Fe(1 1 0). The HOMO-LUMO, refractive index, dielectric constant, and electrical conductivity, the results for S1 and S2 indicate that all inhibitors were bound to Fe (1 1 0), as predicted by the Monte Carlo simulation.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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