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Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

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. RESUL...

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Detalles Bibliográficos
Autores principales: Obayes, Hasan R, Alwan, Ghadah H, Alobaidy, Abdul Hameed MJ, Al-Amiery, Ahmed A, Kadhum, Abdul Amir H, Mohamad, Abu Bakar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3978200/
https://www.ncbi.nlm.nih.gov/pubmed/24674343
http://dx.doi.org/10.1186/1752-153X-8-21
Descripción
Sumario: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-CH(3)-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.