(Mo_3S_4)_2M^(8+)(M=Mo,Sn,Cu_2)型夹心簇合物的电子结构研究

Studies on the Electronic Structures of Sandwich Clusters (Mo3S4)2M8+(Mo, Sn, Cu2)

经对一系列夹心簇合物(H_2O)_9Mo_3S_4MS_4Mo_3(H_2O)_9^(8+)(M=Mo,Sn,Cu_2)的量子化学计算和分析,发现该簇合物是通过配体Mo_3S_4^(4+)中的多中心d-pπ轨道与中心原子键合成簇,其成簇机理与经典的以有机共轭环为配体的夹心配合物十分相似,研究了夹心簇的构型、磁性及电子光谱等性质的分子轨道本质,揭示了多中心d-pπ键的变化与簇合物性质的内在联系。

By analyzing the MO and electronic structure for a series of sandwich cluster compounds (H2O)9Mo3S4MS4Mo3(H2O)98+(M = Mo, Sn, Cu2) we found that it is with the multiple center d-p π orbitals that "ligand" Mo3S44+ bonds to the center atom M to form this class clusters. The mechanism is similar to that of the formation of the classic sandwich complexes in which the ligands are conjugate organic ring. Additionally, the configurtion, the electronic spectrum and the magnetism of these sandwich clusters were accounted for on the MO's origin, and the linkage between the change in multiple center d-pπ bond and the properties of these clusters was given.