Thus 2MI turned out to be the best inhibitor. Acta, 54, (2009) 539), it was found that the corrosion inhibition efficiency, IE, order followed by the molecules tested was 2MI > 2MBI > 2M5MBI > 2M5NBI. From an electrochemical study conducted previously in our group, (R. In order to analyze the influence of substituent groups, both electron-donating and electron-attracting and the number of π-electrons on the corrosion inhibiting properties of organic molecules, a theoretical quantum chemical study under vacuo and in the presence of water, using the Polarizable Continuum Model (PCM), was carried out for four different molecules, bearing similar chemical framework structure: 2-mercaptoimidazole (2MI), 2-mercaptobenzimidazole (2MBI), 2-mercapto-5- methylbenzimidazole (2M5MBI), and 2-mercapto-5-nitrobenzimidazole (2M5NBI).
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