The Quantum Chemical Calculations of Serine, Therionine and Glutamine


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

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, vol.9, pp.3819-3827, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 9
  • Publication Date: 2014
  • Title of Journal : INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
  • Page Numbers: pp.3819-3827
  • Keywords: Corrosion inhibition, Serine, Therionine, Glutamine, Genetic Function Approximation Method, CORROSION-INHIBITORS, MILD-STEEL, MOLECULAR-STRUCTURE, DERIVATIVES, ADSORPTION, CHEMISTRY, DENSITY, AMIDES, ACID

Abstract

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), MP2/6-311G(d,p), and CBS-APNO methods.

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.