含μ_3－S准平面型四核钴簇合物的化学键性质

The Properties of Chemical Bonds of the Cluster-compounds with μ_3-S and Quasi-plane-quarternary-nuclear-cobalt

具有６４个价电子的含μ_３－Ｓ的平面型四核钴簇合物是偏离通常的电子计数规则。为探索其簇骼化学键特性，我们采用量子化学的ＣＮＤＯ／２－ＬＭＯ方法计算其电子结构。结果表明，μ_３－Ｓ分别与三个钴原子形成三个双中心键，近似平面型的四个钴原子的ｐ轨道形成两个ｐ－π共轭分子轨道，６４个价电子均处于成键轨道上。

The cluster-compounds,including 64 valence electrons,with μ_3-S and quasi-plane-quarternary-nuclear-Co do not follow the general rule of electron count.To investigate the properties of chemical bonds of the cluster-frame,their electronic structures were calculated with quantum chemical method, CADO/2-LMO.The results indicated that the μ_3-S formed three double-center bonds with three cobalt atoms,respectively.The p orbits of four cobalt atoms with approximate plane type formed two p-π conjugate molecular orbits in which all 64 valence electrons distributed on the binding molecular orbits.