Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study

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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Bibliographic Details
Published in:Doklady. Physical chemistry (1991) Vol. 511; no. 2; pp. 125 - 133
Main Authors: Mamad, Dyari M., Rasul, Hazhar H., Awla, Awat H., Omer, Rebaz A.
Format: Journal Article
Language:English
Published: Moscow Pleiades Publishing 01-08-2023
Springer Nature B.V
Subjects:
Chemistry
Chemistry and Materials Science
Corrosion
Dipole moments
Dynamic models
Electron affinity
Electron transfer
Imidazole
Molecular dynamics
Molecular orbitals
Physical Chemistry
Quantum chemistry
Softness
computational study
electronic structure molecular dynamic
corrosion inhibitors
density functional theory
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Summary: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