在稀土复合体中的捐赠者Radii.
Charlene Harriswangler1, Juan C Frías2, M Teresa Albelda3,4
1Centro Interdisciplinar de Química e Bioloxía (CICA) and Departamento de Química, Facultade de Ciencias, Universidade da Coruña, A Coruña 15071, Galicia , Spain.
通过分析结构数据和理论计算,我们开发了稀土的新供体半径. 这些半径准确地预测金属捐赠器距离,有助于理解复杂的稳定性和反应性.
科学领域:
- 无机化学 无机化学 有机化学
- 固态化学 固态化学
- 计算化学计算化学
背景情况:
- 稀土元素形成多样化的复合体,具有不同的Ln-捐赠器距离.
- 准确预测这些距离对于理解化学性质至关重要.
研究的目的:
- 建立一个可靠的对稀土离子的捐赠半径集.
- 为了能够准确地预测Ln-捐赠体债券距离.
- 帮助分析结构数据和识别结合相互作用.
主要方法:
- 来自剑桥结构数据库 (CSD) 的结构数据分析.
- 使用密度函数理论 (DFT) 和NEVPT2波函数方法进行理论计算.
- 实验键距离的线性拟合以导出捐赠半径 (rD).
主要成果:
- Ln-捐赠者距离与阳离子和捐赠者贡献相关.
- 导出的供体半径 (rD) 与香农的晶体半径 (CR) 保持一致.
- 已建立的rD值预测了不同稀土和氧化状态的Ln-捐赠器距离.
- 在现有的X射线结构赋值中确定了潜在的错误.
结论:
- 新的供体半径为预测稀土离子-供体距离提供了强大的工具.
- 这些半径增强了结构数据的解释,揭示了相互作用的强度.
- 这些发现对理解稀土金属离子复合物的稳定性和反应性有重大影响.
更多相关视频
07:24Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
08:31Luminescence Resonance Energy Transfer to Study Conformational Changes in Membrane Proteins Expressed in Mammalian Cells
Published on: September 16, 2014
相关概念视频
Complexation Equilibria: The Chelate Effect
Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Ionic Radii
Valence Bond Theory
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
