期刊
ARABIAN JOURNAL OF CHEMISTRY
卷 10, 期 -, 页码 S1703-S1710出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.arabjc.2013.06.019
关键词
Density functional theory; Molecular properties; Bond dissociation enthalpy; Adiabatic ionization potential
资金
- King Khalid University
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/6-31G*, B3LYP/6-31 + G*, B3LYP/6-311G* and B3LYP/6-311 + + G**. 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 (chi), hardness (eta), electrophilicity (omega), softness (S) and electrophilicity index (omega i) have been computed. Hydrogen atom transfer and one-electron transfer mechanisms have been discussed to shed light on the radical scavenging activity. (C) 2013 Production and hosting by Elsevier B.V. on behalf of King Saud University.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据