Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

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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. RESULTS A comparative theoretical study of three benzimidazole isomers, benzimidazole (BI), 2-methylb...

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Quantum chemical studies on adsorption of imidazole derivatives as corrosion inhibitors for mild steel in 3.5 NaCl solution

Adsorption of benzimidazole, 2-methylbenzimidazole and 2-aminobenzimidazole on mild steel in 3.5 NaCl solution was studied using density function theory DFT calculations. In this regard, charge transfer resistance Rct and double layer capacitance Cdl obtained by electrochemical impedance spectroscopy EIS were used to calculate surface coverage and to build prediction models. When prediction mod...

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Quantum Chemical Calculations on Some Substituted Benzothiazole Derivatives as Corrosion Inhibitors for Brass in Acidic Media

Gas phase and aqueous phase quantum chemical calculations for the inhibition efficiency of some substituted Benzothiazole (BTH) and its 2-methyl (MeBTH), 2-amino (ABTH), 2-mercapto (MBTH) and 2-phenyl (PhBTH) as corrosion inhibitors for brass in HClO4 were investigated by means of the AM1, PM6, MNDO and RM1 semi-empirical SCF molecular orbital methods. The calculated quantum chemical parameters...

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Electrochemical assessment of imidazole derivatives as corrosion inhibitors for mild steel in 3.5 NaCl solution

The corrosion inhibition efficiency of benzimidazole, 2-methylbenzimidazole and 2- aminobenzimidazole for mild steel immersed in 3.5 NaCl solution was investigated by electrochemical impedance spectroscopy EIS at concentration range from 10-5 to 10-2 M of imidazoles and temperature range from 30 to 50°C. In addition, DC polarization was examined to determine inhibition mechanism at concentratio...

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1H-Benzimidazole derivatives as mammalian DNA topoisomerase I inhibitors.

Benzimidazole is one of the most important heterocyclic groups manifesting various biological properties, such as antibacterial, antifungal, antimicrobial, antiprotozoal and antihelmintic activities. Several benzimidazole derivatives are also active as inhibitors of type I DNA topoisomerases. In this study, three 1H-benzimidazole derivatives with different electronic characteristics at position...

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ژورنال

عنوان ژورنال: Chemistry Central Journal

سال: 2014

ISSN: 1752-153X

DOI: 10.1186/1752-153x-8-21