论文部分内容阅读
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。
Several typical structures formed by different combinations of luteolin and cadmium ions were studied by density functional theory (DFT), including natural luteolin element and cadmium ion, deprotonated luteolin element and cadmium ion, The deprotonated luteolin molecule binds to all the product structures formed at different sites with cadmium ions and determines the exact location of luteolin binding to cadmium ions. The results showed that the complexation reaction of luteolin with cadmium ions occurred at the 5-hydroxy-4-keto position. The deprotonated luteolin molecule is more potent than the native luteolin molecule in complexing with cadmium ions. The differences in reactivity between luteolin and different complexes were compared by calculating the concept DFT index. In addition, in order to further verify the conclusions drawn from the theoretical studies, this work was also conducted from an experimental point of view. The structures of the complexes were determined by IR and UV-VIS spectroscopy on the basis of the synthesis of luteolin-cadmium complexes. The results show that the calculated results agree well with the experimental results.