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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。
The structure of luteolin and Cr (Ⅲ) - luteolin complex and their hydroxyl bond dissociation energies were studied by density functional theory. The detailed mechanism of the reaction of luteolin with hydrogen peroxide was discussed and the mechanism of hydrogen atom transfer was analyzed by the theory of natural bond orbitals. In order to further verify the conclusions drawn from theoretical studies, the present work was also conducted from an experimental point of view. The results show that the chromium ion complex has a higher abilities to scavenge hydrogen peroxide radicals than luteolin, and the experimental results are in good agreement with the calculated results.