Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

Hasan R. Obayes, Ghadah H. Alwan, Abdul Hameed M J Alobaidy, Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number21
JournalChemistry Central Journal
Volume8
Issue number1
DOIs
Publication statusPublished - 27 Mar 2014

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Corrosion inhibitors
Derivatives
Isomers
Metals
Nitration
Molecules
Organic compounds
Density functional theory
benzimidazole
Corrosion
Adsorption

Keywords

  • B3LYP
  • Benzimidazole
  • Corrosion
  • DFT
  • Inhibitor

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors. / Obayes, Hasan R.; Alwan, Ghadah H.; Alobaidy, Abdul Hameed M J; Al-Amiery, Ahmed A.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Chemistry Central Journal, Vol. 8, No. 1, 21, 27.03.2014.

Research output: Contribution to journalArticle

Obayes, Hasan R. ; Alwan, Ghadah H. ; Alobaidy, Abdul Hameed M J ; Al-Amiery, Ahmed A. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors. In: Chemistry Central Journal. 2014 ; Vol. 8, No. 1.
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AU - Alobaidy, Abdul Hameed M J

AU - Al-Amiery, Ahmed A.

AU - Kadhum, Abdul Amir H.

AU - Mohamad, Abu Bakar

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