Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
Department of Technology for Organic Synthesis, Ural Federal University, 19 Mira Str., Yekaterinburg 620012, Russia.
Int J Mol Sci. 2024 Jul 21;25(14):7964. doi: 10.3390/ijms25147964.
The effect of La, Ce, Pr and Nd ions on four Ln(ligand) complexes and at three DFT levels of calculation was analyzed. Four ligands were chosen, three of which were based on the 1,2,3-triazole ring. The DFT methods used were B3LYP, CAM-B3LYP and M06-2X. The relationships established were between the geometric parameters, atomic charges, HOMO-LUMO energies and other molecular properties. These comparisons and trends will facilitate the synthesis of new complexes by selecting the ligand and lanthanide ion best suited to the desired property of the complex. The experimental IR and Raman spectra of Ln(2b') complexes where Ln = La, Ce, Pr, Nd, Sm, Gd, Dy, Ho and Er ions have been recorded and compared to know the effect of the lanthanide ion on the complex. The hydration in these complexes was also analyzed. Additionally, the effect of the type of coordination center on the ability of an Ln(ligand) complex to participate in electron exchange and hydrogen transfer was investigated using two in vitro model systems-DPPH and ABTS.
分析了 La、Ce、Pr 和 Nd 离子对四种 Ln（配体）配合物的影响，并在三个 DFT 计算水平上进行了分析。选择了四种配体，其中三种基于 1,2,3-三唑环。使用的 DFT 方法是 B3LYP、CAM-B3LYP 和 M06-2X。建立了几何参数、原子电荷、HOMO-LUMO 能量和其他分子性质之间的关系。这些比较和趋势将有助于通过选择最适合所需配合物性质的配体和镧系离子来合成新的配合物。记录了 Ln(2b')配合物的实验 IR 和 Raman 光谱，其中 Ln = La、Ce、Pr、Nd、Sm、Gd、Dy、Ho 和 Er 离子，并将其与已知的镧系离子对配合物的影响进行了比较。还分析了这些配合物中的水合作用。此外，使用两种体外模型系统 DPPH 和 ABTS 研究了配位中心类型对 Ln（配体）配合物参与电子交换和氢转移能力的影响。
