单基,二基和基β-diketiminato配体:一个计算研究和合成和结构的[(YbL) ((3) ((THF) ],L = [[N(SiMe ((3)) C (((Ph) ] ((2) CH]
Odile Eisenstein1, Peter B Hitchcock, Alexei V Khvostov
1LSDSMS (UMR 5636), Université Montpellier 2, 34095, Montpellier Cedex 5, France.
Journal of the American Chemical Society
|September 4, 2003
概括
研究人员合成了一种新型的三核伊特 (Yb) 集群,具有混合的Yb(II) /Yb(III) 氧化状态. 这个集群就是这个集群.
科学领域:
- 有机金属化学 有机金属化学
- 协调化学 协调化学
- 兰化物化学 兰化物化学
背景情况:
- 有兴趣的是与β-diketiminate连接体的ytterbium复合体.
- 了解混合价值兰坦化集群的电子结构是一项挑战.
研究的目的:
- 合成和描述一种新的三核集群,其氧化状态为Yb (II) 和Yb (III) 混合.
- 为了研究这个星团和一个相关的Yb (II) 复合体内的电子分布.
主要方法:
- 使用[YbL2]和Yb-naphthalene合成三核Yb集群[(YbL) 3 ((THF) ] (1) 的合成.
- 通过X射线晶体学进行表征.
- 使用密度函数理论 (DFT) 和ONIOM (量子力学/分子力学) 计算的计算分析.
主要成果:
- 一个新型的三核Yb集群 (1) 包含Yb (II) 和Yb (III) 中心,已成功合成和表征.
- X射线结晶学证实了星团的结构.
- DFT和ONIOM的计算提供了对集群1和Yb (II) 复合体 (2) 内的电子分布的见解.
结论:
- 该研究报告了第一个具有混合Yb (II) /Yb (III) 氧化状态的三核Yb集群.
- 电子结构分析为了解混合价值胺系统提供了有价值的信息.
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