文献类型: 外文期刊
作者: Chen, Weijun 1 ; Sun, Shaofang 2 ; Cao, Wei 2 ; Liang, Yan 1 ; Song, Jirong 2 ;
作者机构: 1.Chinese Acad Trop Agr Sci, Coconut Res Inst, Wenchang 571339, Peoples R China
2.NW Univ Xian, Dept Chem Engn, Xian 710069, Peoples R China
关键词: Quercetin-Cr(III) complex;Antioxidant activity;BDE;IP;Spin density;HOMO
期刊名称:JOURNAL OF MOLECULAR STRUCTURE ( 影响因子:3.196; 五年影响因子:2.618 )
ISSN: 0022-2860
年卷期: 2009 年 918 卷 1-3 期
页码:
收录情况: SCI
摘要: Flavonoid-metal complex is reported to exhibit a higher antioxidant activity than parent flavonoid. In this paper, experimental and theoretical methods are applied to study the antioxidant properties of quercetin and quercetin-Cr(III) complex, to find out the antioxidant activity variation and the role of Cr(III) ion on the antioxidant activity of the complex. Bond dissociation energy (BDE) and ionization potential (IP) of quercetin and the complex are calculated at the B3LYP/6-311++G(2d,2p)//B3LYP/LANL2DZ level. The experimental results show that the complex has a higher DPPH radical scavenging activity than quercetin. The calculated results show that the complex displays lower BDE and IP than quercetin. The IP of the complex declines obviously, indicating that the Cr (III) ion has more impact on the electron donating ability than on the hydrogen atom transferring ability of the complex. (C) 2008 Elsevier B.V. All rights reserved.
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