The Quantum Chemical Calculations of Serine, Therionine and Glutamine

Abstract

<p>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), <em>and </em>CBS-APNO methods.</p>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.