Dyari M. Mamad, Hazhar H. Rasul, Awat H. Awla, Rebaz A. Omer
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引用次数: 0
Abstract
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:
Doklady Physical Chemistry is a monthly journal containing English translations of current Russian research in physical chemistry from the Physical Chemistry sections of the Doklady Akademii Nauk (Proceedings of the Russian Academy of Sciences). The journal publishes the most significant new research in physical chemistry being done in Russia, thus ensuring its scientific priority. Doklady Physical Chemistry presents short preliminary accounts of the application of the state-of-the-art physical chemistry ideas and methods to the study of organic and inorganic compounds and macromolecules; polymeric, inorganic and composite materials as well as corresponding processes. The journal is intended for scientists in all fields of chemistry and in interdisciplinary sciences.