Quantum chemical research for heterometal four-nuclear cluster compounds of transition metal .1. Chemical bond of four-nuclear bimetal cluster formed from VIII and VIB-VIII elements
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In this paper 18 four - nuclear bimetal cluster compounds formed from VIII group elements and 16 heteronuclear cluster formed from VIII - VIE group elements have be studied using DV - X alpha method of quantum chemistry. Their chemical bond,electron transfer and density of state in energy are discussed. The calculated results show:there are 6 metallic skeleton orbitals in VIII group tetrahedral compounds and 36 metallic electrons, in which 12 electrons are used to forming cluster skeleton orbitals and 24 electrons to forming coordinate bond with carbonyl (if it is no enough to 24, may replenish by some hydrogen - bridge electrons). For metal core of VIII - VIE cluster, electron transfer is clearer from VIE metal to VIII metal,because d orbital energy of VIII atom is lower than VIE atom and VIE atom coordinates with cyclopentadienyl, which pushes charges from VIE atom toward the cluster core. In general total valence band of energy in heterometal cluster is more constract than monometal cluster, but its d orbital energy is more extensive than later.