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Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution
Author(s) -
Gece G.,
Bilgiç S.,
Türkşen Ö.
Publication year - 2010
Publication title -
materials and corrosion
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.487
H-Index - 55
eISSN - 1521-4176
pISSN - 0947-5117
DOI - 10.1002/maco.200905251
Subject(s) - isoleucine , alanine , chemistry , phenylalanine , valine , amino acid , leucine , homo/lumo , aspartic acid , glycine , cobalt , methionine , sulfuric acid , tyrosine , serine , stereochemistry , organic chemistry , molecule , biochemistry , enzyme
The inhibitive effect of some amino acids, glycine (Gly), alanine (Ala), valine (Val), leucine (Leu), isoleucine (Ile), serine (Ser), threonine (Thr), methionine (Met), phenylalanine (Phe), tyrosine (Tyr), trytophan (Try), aspartic acid (Asp), asparagine (Asn), glutamic acid (Glu), and lysine (Lys) against the corrosion of cobalt surface is studied by means of semiempirical and density functional methods. The calculated quantum chemical parameters correlated to the inhibition efficiency are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap (Δ E ), and Mulliken charges. It is found that the calculated results satisfactorily support the experimental findings.