| 木犀草素和Cd(Ⅱ)离子络合反应的光谱及计算研究 |
| Chelation between Luteolin and Cd(Ⅱ) Ion： Spectroscopic Studies and Theoretical Calculations |
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| 摘要: 用密度泛函理论(DFT)计算研究了木犀草素与镉离子通过不同方式结合所形成的若干种典型结构,包括天然木犀草素分子与镉离子、去质子的木犀草素分子与镉离子、去质子的木犀草素分子与水化镉离子在不同位点结合所形成的所有产物结构,并且确定了木犀草素与镉离子结合的准确位置。结果表明,木犀草素与镉离子的络合反应发生在5-羟-4-酮位。去质子的木犀草素分子与镉离子的络合能力强于天然木犀草素分子。通过计算概念DFT指数比较了木犀草素及不同配合物之间的反应活性差别。此外,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,在合成木犀草素-镉配合物的基础上, 通过红外和紫外可见光谱分析方法来判断配合物的结构。结果表明,理论计算结果与实验结果很吻合良好。 |
| 关键词: 配位化学 配合物 镉离子 木犀草素 结合位点 概念密度泛函理论 |
| 基金项目: 国家自然科学基金(No.31272510);陕西省教育厅科学研究计划项目(No.2010JK926)资助项目。 |
| Abstract: In order to locate the exact chelation site, the chelation between luteolin and Cd(Ⅱ) ion was studied using theoretical methods. Various complexes, formed by natural and deprotonated luteolin chelating with Cd(Ⅱ) and hydrated Cd(Ⅱ) ion, respectively, were studied by using "Density Functional Theory"(DFT) method. The results indicate that Cd(Ⅱ) ion is connected with luteolin at the 5-hydroxy-4-keto site in the formed complexes and that deprotonated luteolin has stronger chelating power than natural luteolin. The reactivity differences between luteolin and luteolin-Cd(Ⅱ) complexes were observed through comparison of their Conceptual DFT reactivity indices. In addition to the theoretical studies, the experiments were performed to compare with the theoretical conclusions. Meanwhile, luteolin-Cd(Ⅱ) complex was synthesized, and the chelation site was analyzed using IR and UV/Vis spectroscopy. The experimental results have the same conclusions as those by theoretical studies. |
| Keywords: coordination chemistry coordination compounds Cd(Ⅱ) ion luteolin chelating site conceptual DFT |
| 投稿时间：2013-03-21 修订日期：2013-05-10 |
| 摘要点击次数: 2258 |
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| 宋小利,高立国,曹炜.木犀草素和Cd(Ⅱ)离子络合反应的光谱及计算研究[J].无机化学学报,2013,29(9):1985-1992. |
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