The Quantum Chemical Calculations of Serine, Therionine and Glutamine

Kandemirli F., SARAÇOĞLU M., Amin M. A., Basaran M. A., Vurdu C. D.

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, cilt.9, sa.7, ss.3819-3827, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 9 Sayı: 7
  • Basım Tarihi: 2014
  • Dergi Adı: INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.3819-3827
  • Anahtar Kelimeler: Corrosion inhibition, Serine, Therionine, Glutamine, Genetic Function Approximation Method, CORROSION-INHIBITORS, MILD-STEEL, MOLECULAR-STRUCTURE, DERIVATIVES, ADSORPTION, CHEMISTRY, DENSITY, AMIDES, ACID
  • Akdeniz Üniversitesi Adresli: Evet

Özet

An examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different temperatures (283-333 K) were made to see if any clear links exist between them. The Genetic Function Approximation Method has been used for QSAR study. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d,p), B3LYP/6-311++G(2d,2p), MP2/6311G(d,p), and CBS-APNO methods.