| 木犀草素和铬离子配合物抗氧化性能及与过氧化氢自由基反应的机理 |
| Luteolin and Luteolin-Cr(Ⅲ) Complexes: Antioxidation and Reaction Mechanism with Hydrogen Peroxide Radical |
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| 摘要: 用密度泛函理论计算研究了木犀草素与Cr(Ⅲ)-木犀草素配合物的结构及它们的羟基键解离能。计算讨论了木犀草素与过氧化氢自由基反应的详细机理,并且用自然键轨道理论分析了氢原子转移机制。为了进一步验证理论研究所得出的结论,本工作还从实验角度进行了研究,结果表明,铬离子配合物清除过氧化氢自由基能力高于木犀草素,其实验结果与计算结果符合良好。 |
| 关键词: 配位化学 清除自由基能力 密度泛函理论 抗氧化反应机理 |
| 基金项目: 国家自然科学基金(No.31272510)、陕西省榆林市科技计划(No.2013zx02,2014cxy-08)资助项目。 |
| Abstract: Density functional theory(DFT) calculations have been performed to explore the molecular structure and O-H bond dissociation enthalpy(BDE) of luteolin and luteolin-Cr(Ⅲ) complex. Possible antioxidation mechanism between hydrogen peroxide radical·O2H and luteolin has been discussed, and the hydrogen atom transferring mechanism has been analyzed using the natural bond orbital (NBO) theory. Besides the theoretical studies, the experiment was performed to revise the theoretical peroration. According to the experiment, the complex has a higher ·O2H radical scavenging activity than that of luteolin which agrees with that by theoretical studies. |
| Keywords: coordination chemistry radical scavenging activity density functional theory antioxidation mechanism |
| 投稿时间：2015-05-03 修订日期：2015-08-29 |
| 摘要点击次数: 1994 |
| 全文下载次数: 1966 |
| 高立国,宋小利,曹炜,吕玲玲.木犀草素和铬离子配合物抗氧化性能及与过氧化氢自由基反应的机理[J].无机化学学报,2015,31(11):2229-2235. |
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