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

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-10-07 DOI:10.1134/S0012501623600043

Dyari M. Mamad, Hazhar H. Rasul, Awat H. Awla, Rebaz A. Omer

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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 (ΔE_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.

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咪唑类分子缓蚀性能的量子化学研究

利用气相和水相中6-311++G（d，p）基组的DFT对质子化和非质子化物种进行了量子化学计算。为了评估缓蚀效果，比较了四种化合物，即4-甲基-5-羟基甲基咪唑（MHI）、苯并咪唑（BI）、2-氨基BI（ABI）、2-羟基甲基BI（HMB）、咪唑（I）、-2-甲基BI（MBI）、5-甲基咪唑（MI）和4-（1H-咪唑-1-基）苯酚（PHEN）。计算了几个考虑的化学参数，如HOMO、LUMO、\（｛｛\Delta｝｝）{{E}_{g} }\）、偶极矩、电离能、电子亲和性、硬度（\（\eta\））、柔软度（\（\sigma\））、亲电性、亲核性、电子转移（\（｛\Delta｝N\））和回供能（ΔEb-d）。采用分子动力学建模方法，考察了所研究的化学物质在Fe（110）表面的吸附行为。腐蚀抑制效率等级遵循PHEN>；MBI>；ABI>；MHBI>；BI>；MHI>；MI>；I.应该注意到，该研究的发现与之前发表的关于实验抑制效率的发现非常一致。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

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.