Dyari M. Mamad, Hazhar H. Rasul, Awat H. Awla, Rebaz A. Omer
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Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study
Quantum chemical calculations utilizing DFT at 6-311++G(d,p) basis set in gaseous and aqueous phases for protonated and non-protonated species were conducted. To evaluate corrosion inhibition efficiency, four compounds, namely 4-methyl-5-hydroxymethylimidazole (MHI), benzimidazole (BI), 2‑amino BI (ABI), 2-hydroxymethyl-BI (HMB), imidazole (I), 2-methyl BI (MBI), 5-methyl-imidazole (MI), and 4-(1H-imidazol-1-yl) phenol (PHEN) were compared. Several considered chemical parameters were calculated such as HOMO, LUMO, \({{\Delta }}{{E}_{g}}\), dipole moment, ionization energy, electron affinity, hardness (\(\eta \)), softness (\(\sigma \)), electrophilicity, nucleophilicity, electron transfer (\({{\Delta }}N\)), and back-donation energy (ΔEb-d). Using a molecular dynamic modeling method, the adsorption behaviors of the researched chemicals on the Fe (1 1 0) surface were examined. The corrosion inhibition efficiency ranking followed the order PHEN > MBI > ABI > MHBI > BI > MHI > MI > I. It should be observed that the study’s findings are in strong accord with previously published findings on experimental inhibition efficiency.
期刊介绍:
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.