Antioxidant activity of some phenolic aldehydes and their diimine derivatives: A DFT study

被引：22

作者：

Borgohain, Romesh ^{[1
]}

Guha, Ankur Kanti ^{[2
]}

Pratihar, Sanjay ^{[3
]}

Handique, Jyotirekha G. ^{[1
]}

机构：

[1] Dibrugarh Univ, Dept Chem, Dibrugarh 786004, Assam, India

[2] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

[3] Tezpur Univ, Dept Chem Sci, Tezpur 784028, Assam, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1060卷

关键词：

Antioxidant; Phenolic; Aldehydes; Diimine; Derivatives; DFT free radicals; RADICAL SCAVENGING ACTIVITY; CORRELATION-ENERGY; MECHANISM; ACID; APPROXIMATION; ENTHALPIES; HYDROXYL; ORAC; FRAP;

D O I：

10.1016/j.comptc.2015.02.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Phenolic compounds are known as antioxidant and/or radical scavengers via H-atom transfer or single electron transfer pathway. Density functional theory (DFT) calculations have been performed on some phenolic aldehydes and some of their designed diimine derivatives with different spacer lengths. Both H-atom transfer and single electron transfer pathways have been investigated by calculating the phenolic O-H bond dissociation energy (BDE) and vertical ionization potentials (IPV). Moreover, the polarity of the solvent medium has been included in calculating BDE and IPV. The radical scavenging activity of these derivatives has been compared with 1,1-dipheny1-2-picrylhydrazyl (DPPH center dot) free radical. (C) 2015 Elsevier B.V All rights reserved.

引用

页码：17 / 23

页数：7

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