Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

Chemistry Central Journal

Abu Bakar Mohamad⁴  Abdul Amir H Kadhum⁴  Ahmed A Al-Amiery⁴  Abdul Hameed MJ Alobaidy²  Ghadah H Alwan¹  Hasan R Obayes³ 

[1]Ministry of Sciences and Technology, Industrial Research & Development Directorate, Industrial Applications Center, Baghdad, Iraq

[2]Environmental Research Center, University of Technology (UOT), Baghdad 10001, Iraq

[3]Applied Chemistry Division, Applied Science Department, University of Technology, Baghdad, Iraq

[4]Department of Chemical & Process Engineering, Universiti Kebangsaan Malaysia (UKM), Bangi, Selangor 43000, Malaysia

关键词: Inhibitor;    DFT;    Corrosion;    B3LYP;    Benzimidazole;   

Others  :  787790
DOI  :  10.1186/1752-153X-8-21

 received in 2014-01-18, accepted in 2014-03-21,  发布年份 2014

【 摘 要 】

Background

The majority of well-known inhibitors are organic compounds containing multiple bonds and heteroatoms, such as O, N or S, which allow adsorption onto the metal surface. These compounds can adsorb onto the metal surface and block active surface sites, reducing the rate of corrosion.

Results

A comparative theoretical study of three benzimidazole isomers, benzimidazole (BI), 2-methylbenzimidazole (2-CH₃-BI), and 2-mercaptobenzimidazole (2-SH-BI), as corrosion inhibitors was performed using density functional theory (DFT) with the B3LYP functional basis set.

Conclusions

Nitro and amino groups were selected for investigation as substituents of the three corrosion inhibitors. Nitration of the corrosion inhibitor molecules led to a decrease in inhibition efficiency, while reduction of the nitro group led to an increase in inhibition efficiency. These aminobenzimidazole isomers represent a significant improvement in the inhibition efficiency of corrosion inhibitor molecules.

【 授权许可】

   
2014 Obayes et al.; licensee Chemistry Central Ltd.

【 图 表 】

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