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

Authors
Bereket, G Ogretir, C Yurt, A
Citation
G. Bereket et al., Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc, J MOL ST-TH, 571, 2001, pp. 139-145
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
571
Year of publication
2001
Pages
139 - 145
Database
ISI
SICI code
0166-1280(20010827)571:<139:QMCOS4>2.0.ZU;2-S
Abstract
Gas phase quantum chemical calculations for the efficiency of some imidazol e derivatives as corrosion inhibitors, along with the relative stability an d proton affinity determination were performed by means of the AM1, PM3, MI NDO/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.