Quantum Chemical Calculations on Some Substituted Benzothiazole Derivatives as Corrosion Inhibitors for Brass in Acidic Media
نویسندگان
چکیده
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 correlated to the inhibition efficiency are, EHOMO, ELUMO, energy of the gap (∆E) and other parameters. The calculated results are in agreement with the experimental data. [Musa E. Mohamed; Kamal K. Taha. Quantum Chemical Calculations on Some Substituted Benzothiazole Derivatives as Corrosion Inhibitors for Brass in Acidic Media. Nature and Science 2011;9(8):34-39]. (ISSN: 15450740). http://www.sciencepub.net.
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