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The Quantum Chemical Calculations of Serine Therionine and Glutamine       
Yazarlar
Prof. Dr. Fatma KANDEMİRLİ Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye
Murat Saraçoğlu
Erciyes Üniversitesi, Türkiye
Mohammed A Amin
Murat Alper Başaran
Alanya Alaaddin Keykubat Üniversitesi, Türkiye
Doç. Dr. Can Doğan VURDU Doç. Dr. Can Doğan VURDU
Kastamonu Üniversitesi, Türkiye
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), MP2/6-311G(d,p), and CBS-APNO methods. © 2014 The Authors.
Anahtar Kelimeler
Corrosion inhibition | Genetic function approximation method | Glutamine | Serine | Therionine
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
Dergi ISSN 1452-3981
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 07-2014
Cilt No 9
Sayı 7
Sayfalar 3819 / 3827
Doi Numarası 10.1016/s1452-3981(23)08053-7