The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Mercapto-5-methylbenzimidazole( cas:27231-36-3 ) is researched.HPLC of Formula: 27231-36-3.Abreu-Quijano, M.; Palomar-Pardave, M.; Cuan, A.; Romero-Romo, M.; Negron-Silva, G.; Alvarez-Bustamante, R.; Ramirez-Lopez, A.; Herrera-Hernandez, H. published the article 《Quantum chemical study of 2-mercaptoimidazole, 2-mercaptobenzimidazole, 2-mercapto-5-methylbenzimidazole and 2-mercapto-5-nitrobenzimidazole as corrosion inhibitors for steel》 about this compound( cas:27231-36-3 ) in International Journal of Electrochemical Science. Keywords: m mercaptoimidazole corrosion inhibitor steel density functional theory. Let’s learn more about this compound (cas:27231-36-3).
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 mols., a theor. quantum chem. study under vacuo and in the presence of water, using the Polarizable Continuum Model (PCM), was carried out for four different mols., bearing similar chem. framework structure: 2-mercaptoimidazole (2MI), 2-mercaptobenzimidazole (2MBI), 2-mercapto-5-methylbenzimidazole (2M5MBI), and 2-mercapto-5-nitrobenzimidazole (2M5NBI). From an electrochem. study conducted previously in our group, it was found that the corrosion inhibition efficiency, IE, order followed by the mols. tested was 2MI > 2MBI > 2M5MBI > 2M5NBI. Thus 2MI turned out to be the best inhibitor. This fact strongly suggests that, contrary to a hitherto generally suggested notion, an efficient corrosion inhibiting mol. neither requires to be a large one, nor possesses an extensive π-electrons number In this work, from a theor. study a correlation was found between EHOMO, hardness (η), electron charge transfer (ΔN), electrophilicity (W), back-donation (ΔEBack-donation) and the inhibition efficiency, IE. The neg. values of EHOMO and the estimated value of the Standard Free Gibbs energy for all the mols. (based on the calculated equilibrium constant) were neg., indicating that the complete chem. processes in which the inhibitors are involved, occur spontaneously.
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Reference:
Benzoxazole – Wikipedia,
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