Covalent Bonding and the Trans Influence in Lanthanide Compounds
Covalent Bonding and the Trans Influence in Lanthanide Compounds
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DOI：
10.1021/ic901571m
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发表时间：
2010-01-18
影响因子：
4.6
通讯作者：
Brennan, John G.
中科院分区：
文献类型：
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作者：
Krogh-Jespersen, Karsten;Romanelli, Michael D.;Brennan, John G.
合成了一对八面体镧系硫属元素配合物[（THF）_3Ln（EC_6F_5）_3（Ln = Er，E = Se; Ln = Yb，E = S）]。两种化合物都显示出几何结构依赖的键长，与中性供体四氢呋喃（THF）反式的Ln− E键明显短于与带负电荷的EC 6 F5配体反式的Ln−E键。密度泛函理论计算表明，这些键长的差异所证明的结构反式影响是由涉及配体p和Ln 5d轨道的共价Ln−E相互作用引起的。
A pair ofmer-octahedral lanthanide chalcogenolate coordination complexes [(THF)3Ln(EC6F5)3(Ln = Er, E = Se; Ln = Yb, E = S)] have been isolated and structurally characterized. Both compounds show geometry-dependent bond lengths, with the Ln−E bonds trans to the neutral donor tetrahydrofuran (THF) significantly shorter than the Ln−E bonds that are trans to negatively charged EC6F5ligands. Density functional theory calculations indicate that the structural trans influence evidenced by the differences in these bond lengths results from a covalent Ln−E interaction involving ligand p and Ln 5d orbitals.