کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5142355 | 1496025 | 2017 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of donor and acceptor groups on radical scavenging activity of phenol by density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Ground state geometries of Phenol, p-nitrophenol, p-fluorophenol, p-methylphenol, p-methoxyphenol, p-aminophenol, p-hydroxybenzonitrile, 1-(4-hydroxy-phenyl)-ethanone, p-hydroxybenzoic acid and p-dimethylaminophenol have been optimized by using the density functional theory (DFT) at four different levels of theories; B3LYP/6-31Gâ, B3LYP/6-31+Gâ, B3LYP/6-311Gâ and B3LYP/6-311++Gââ. The frequencies and charged species of all the investigated compounds have been calculated at the same level of theories. To explain the molecular properties energy gap, electronegativity (Ï), hardness (η), electrophilicity (Ï), softness (S) and electrophilicity index (Ïi) have been computed. Hydrogen atom transfer and one-electron transfer mechanisms have been discussed to shed light on the radical scavenging activity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Arabian Journal of Chemistry - Volume 10, Supplement 2, May 2017, Pages S1703-S1710
Journal: Arabian Journal of Chemistry - Volume 10, Supplement 2, May 2017, Pages S1703-S1710
نویسندگان
Abdullah G. Al-Sehemi, Ahmad Irfan,