Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution

YURT, AYSEL; Bereket, G; Ogretir, C

doi:10.1016/j.theochem.2005.01.048

Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution

Atıf İçin Kopyala

YURT A., Bereket G., Ogretir C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.725, ss.215-221, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 725
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2005.01.048
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.215-221
Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

Quantum chemical calculations were performed on six amino acids and six hydroxy carboxylic acids. Possible correlations between experimentally obtained inhibition efficiencies (Delta E) for pitting corrosion of A17075 alloy in NaCI solution and parameters such as electronic charges on active centres (qO, qN), dipole moment (mu), highest occupied (EH) and lowest unoccupied (E-L) molecular orbital energies and the differences between them (E-L - E-H), HOMO-LUMO gap were investigated. Possible inhibition mechanism for pitting corrosion of A17075 in NaCI solution was proposed from the obtained relations between quantum chemical parameters computed using AM1 and PM3 methods and experimentally obtained inhibition efficiencies. (c) 2005 Elsevier B.V. All rights reserved.