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Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu)
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2017-11-14 00:00:00 , DOI: 10.1021/acs.inorgchem.7b02434
Paul Jerabek 1 , Beatriz von der Esch 1 , Hubert Schmidbaur 2 , Peter Schwerdtfeger 1
Affiliation  

The stability and bonding in dinuclear group 11 metal complexes (M = Au, Ag, and Cu) in their +2 oxidation state has been investigated by quantum chemical methods. Two model complexes were selected as representatives of different bonding situations in the dinuclear M(II) complexes, a direct metal–metal bond between two ligand stabilized monomers and ligand-mediated bridged dimer system, making them interesting for a direct comparison and to study the influence of relativistic effects. Relativity substantially stabilizes the direct metal–metal bonded system obtaining the sequence in M–M bond stability Au > Ag > Cu. In the ligand-bridged structure, an asymmetric bonding situation is obtained for gold, resulting in two stronger/covalent and two weaker/ionic bonds per gold atom. Here we observe the opposite trend in stability Cu > Ag > Au. Our analysis nicely corroborates with what is known from experimental observation.

中文翻译:

相对论效应对M(II)双核配合物(M = Au,Ag和Cu)中键合模式的影响

通过量子化学方法研究了双核第11组金属配合物(M = Au,Ag和Cu)处于+2氧化态的稳定性和键合。选择了两种模型配合物作为双核M(II)配合物中不同键合情况的代表,这是两个配体稳定的单体之间的直接金属-金属键和配体介导的桥联二聚体系统,这使得它们对于直接比较和研究相对论效应的影响。相对论基本上稳定了直接金属-金属键合系统,从而获得了M-M键稳定性Au> Ag> Cu的顺序。在配体桥连结构中,金获得了不对称的键合状态,从而每个金原子产生两个更强的/共价键和两个更弱的/离子键。在这里,我们观察到了相反的趋势,即Cu> Ag> Au。
更新日期:2017-11-14
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