کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591503 | 1507003 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
In this paper, QSAR study on N-containing corrosion inhibitors has been made using quantum chemical approach assisted by a novel topological index (Xv#2). Two models were obtained and their efficiency was examined using statistics. The results indicate that inhibition efficiencies relate to some parameters of corrosion inhibitors, such as Ehomo, polarizability, Dipole, frontier orbital charge density, the interaction mode between inhibitors and metal surface (feedback donor-acceptor coordination bonds), Xv#2 (steric hindrance of molecules). Predicted values are consistent with the experimental ones on the whole. The residuals range within the experimental error. So the models can be used to predict inhibition efficiencies of the same type molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1â3, 1 November 2005, Pages 173-182
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1â3, 1 November 2005, Pages 173-182
نویسندگان
S.G. Zhang, W. Lei, M.Z. Xia, F.Y. Wang,