DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (R=H; CH3; Cl) as corrosion inhibitors in hydrochloric acid.

Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structural and electronic properties of three quinoxaline derivatives, recently reported as mild steel corrosion inhibitors in acidic media, to ascertain the correlation between their experimental inhibitive efficiencies and some of the computed parameters. The results of most of the global reactivity descriptors show that the experimental and theoretical studies agree well and confirm that Me-Q=S is a better inhibitor than Q=S and Cl-Q=S, respectively. In addition, the local reactivity, analyzed through Fukui functions, show that the sulphur atom will be the main adsorption site. [Copyright &y& Elsevier]