کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1470825 990335 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel
چکیده انگلیسی

The corrosion inhibition characteristics of two hydroxamic acids, i.e., oxalyl-dihydroxamic acid (C2) and pimeloyl-1,5-di-hydroxamic acid (C7), on carbon steel has been studied using density functional theory (DFT). Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔE) have been calculated using B3LYP/6-31 + G∗∗ basis set. The relationship between the inhibition efficiency and quantum chemical parameters has been discussed in order to elucidate the inhibition mechanism of these compounds.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Corrosion Science - Volume 52, Issue 10, October 2010, Pages 3304–3308
نویسندگان
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