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 (...

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Veröffentlicht in:Doklady. Physical chemistry (1991) 2023-08, Vol.511 (2), p.125-133
Hauptverfasser: Mamad, Dyari M., Rasul, Hazhar H., Awla, Awat H., Omer, Rebaz A.
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Sprache:eng
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Zusammenfassung: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-(1 H -imidazol-1-yl) phenol (PHEN) were compared. Several considered chemical parameters were calculated such as HOMO, LUMO, , dipole moment, ionization energy, electron affinity, hardness ( ), softness ( ), electrophilicity, nucleophilicity, electron transfer ( ), and back-donation energy (Δ E b-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.
ISSN:0012-5016
1608-3121
DOI:10.1134/S0012501623600043