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题名: Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
作者: Hou, Chunyuan1, 2
关键词: Density functional theory ;  Hydrogen bond ;  Norathyriol ;  Antioxidant ;  B3LYP ;  Mechanism
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2014-01-15
DOI: 10.1016/j.comptc.2013.11.023
卷: 1028, 页:87-91
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: A quantum mechanical approach has been used to shed light on the antioxidative mechanism for scavenging (OOH)-O-center dot and (OH)-O-center dot radicals by norathyriol in the solution phase. Density functional theory (DFT) calculations at the B3LYP and UB3LYP/6-311+G(d,p) level are used to optimize norathyriol and its different radical forms. Analysis of the theoretical bond dissociation enthalpy (BDE) values for all OH sites of norathyriol in solution clearly shows the importance of the B-ring and the 6-OH and 7-OH groups in the antioxidant activity. We have also investigated the spin density of the radicals to determine the delocalization possibilities. The results of the calculations show that the oxidation of norathyriol by both the (OOH)-O-center dot and (OH)-O-center dot radical is an exothermic reaction. In all calculations solvent effects are considered using a polarized continuum model (PCM). (C) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: RADICAL-SCAVENGING ACTIVITY ;  DENSITY-FUNCTIONAL THEORY ;  TAXIFOLIN ANTIOXIDANTS ;  QUERCETIN ;  POLYPHENOLS ;  SITE ;  DFT ;  ELUCIDATION ;  MANGIFERIN ;  REACTIVITY
语种: 英语
WOS记录号: WOS:000331688300011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145405
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Anhui Polytech Univ, Dept Biochem Engn, Wuhu 241000, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Hou, Chunyuan. Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1028:87-91.
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