Study of the corrosion inhibition efficiencies some amino Acids by quantum chemical calculations
Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
IAUOOIL01_101
تاریخ نمایه سازی: 21 آبان 1389
Abstract:
Quantum chemical calculations using the density functional theory (DFT) and ab initio methods were performed on nine amino acids grouped under three skeletons used as corrosion inhibitors for mild steel to determine the relationship between molecular structure and their inhibition efficiencies.the results of the quantum chemical calculations and experimental %IE were subjected to correlation analysis and indicate that their inhibition effect are closely related to hardness, polarizability, electrophilicity. The %IE increased with increase in plarizability, electrophilicity and decrease in hardness
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Authors
Maryam Dehdab
Dipartment of Chemistry, Faculty of Engineering, Islamic Azad University, Alishahr Branch
Masoud Zamani
۲Dipartment of Chemistry, Faculty of Engineering, Islamic Azad University, Alishahr Branch
Mostafa Narimani
۳Department of Gas Engineering, Faculty of Engineering, Islamic Azad University, Omidieh Branch