三茚基钐(Sm(C_(9)H_(7))_(3))的电子结构和化学键

Electronic Structure and Chemical Bonding of Trisindenyl Samarium

采用INDO方法研究了三茚基钐的电子结构和化学键。结果表明,钐原子的6s、6p和5d轨道与配位体轨道有不同程度的混合;HOMO和LUMO是由钐原子的5d轨道和配位体原子轨道构成的π型分子轨道;4f轨道是高度定域的,参与成键不超过2%。三茚基钐的化学键具有相当程度的共价性,茚基中碳原子上的净电荷分布不均匀。讨论了三茚基钐的四氢呋喃加合物中的Sm-C键。

The electronic structure and chemical bonding of Sm(Ind)_(3) have been studied by INDO calculation. The results show that the 6s, 6p and 5d orbitals of Sm are mixed with the atomic orbitals of ligands to some extent while the 4f orbitals of Sm are strongly localized, participating in bonding less than 2%. The HOMO and the LUMO are of π-type. The chemical bonds of Sm(Ind)_(3) are considerably covalent in character. The net charge distribution on the carbon atoms of the indenyl group is unequal. Based on packing of ligands the possibility of existence of Sm-C σ bonds in Sm(Ind)_(3)·THF was discussed.