A THEORETICAL STUDY ON THE ANTIOXIDANT PROPERTY OF GALLIC ACID AND ITS DERIVATIVES

被引：32
|
作者：
Kalita, Dipika [1 ]
Kar, Rahul [1 ]
Handique, Jyotirekha G. [1 ]
机构：
[1] Dibrugarh Univ, Dept Chem, Dibrugarh 786004, Assam, India
来源：
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2012年 / 11卷 / 02期
关键词：
Antioxidant; polyphenol; DFT; solvent; PHENOLIC-COMPOUNDS; ABSOLUTE HARDNESS; GAS-PHASE; DISSOCIATION; ELECTRONEGATIVITY; PARAMETERS; ATOM;
D O I：
10.1142/S0219633612500277
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We analyze the antioxidant property of four phenolic compounds i.e., gallic acid, methyl gallate, ethyl gallate, and 4, 5-dihydroxy 3-methoxy benzoic acid through the determination of bond dissociation enthalpy (BDE), vertical ionization potential (IPv) in gas phase as well as in six different solvent medium. The theoretical trends of these phenolic compounds, based on BDE and IP, is compared with the scavenging activity towards HOCl. In addition, we compute and analyze the values of the density-based reactivity descriptors such as chemical potential, hardness, electrophilicity, and local softness.
引用
收藏
页码：391 / 402
页数：12
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