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

IF 1.1 4区化学 Q4 CHEMISTRY, PHYSICAL

Doklady Physical Chemistry Pub Date : 2023-10-07 DOI:10.1134/S0012501623600043

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

{"title":"Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study","authors":"Dyari M. Mamad, Hazhar H. Rasul, Awat H. Awla, Rebaz A. Omer","doi":"10.1134/S0012501623600043","DOIUrl":null,"url":null,"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.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Doklady Physical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0012501623600043","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

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 (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.

Abstract Image

查看原文本刊更多论文

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Doklady Physical Chemistry 化学-物理化学

CiteScore

1.50

自引率

0.00%

发文量

审稿时长

6-12 weeks

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.