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

Bereket, G; Ogretir, C; YURT, AYSEL

doi:10.1016/s0166-1280(01)00552-8

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

Atıf İçin Kopyala

Bereket G., Ogretir C., YURT A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.571, ss.139-145, 2001 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 571
Basım Tarihi: 2001
Doi Numarası: 10.1016/s0166-1280(01)00552-8
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.139-145
Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

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.