Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc

Bereket G., Ogretir C., YURT A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.571, pp.139-145, 2001 (SCI-Expanded) identifier identifier


Gas phase quantum chemical calculations for the efficiency of some imidazole derivatives as corrosion inhibitors, along with the relative stability and proton affinity determination were performed by means of the AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods. The agreement with the experimental data was found to be satisfactory. (C) 2001 Elsevier Science B.V. All rights reserved.