Quantum chemical research for heterometal four-nuclear cluster compounds of transition metal .2. Electronic structure and energy band of four-nuclear cluster formed from IB-VIII, IB-VIB elements
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We have chosen 14 mixed - metal, four - nulear cluster compounds formed from TB VIII or IB elements to study their bonding regularity, liqand effect and energy change using DV - X(alpha) method. Quantum chemical calculation show that they may be classified as three types: the first cluster core presents a triangular pyramid, there are 6 metal skeleton orbitals and is more stable one. For second cluster, its metal skeleton likes a butterfly (double bond at body and single bond at wing), IB atom preserves valence electrons of itself as far as possible and VIII atom make major contribution of charges. In third cluster, the metal bond is strong between two IB atoms and is weak between IB - VIII or IB - VIE atoms, so cluster is more unstable one. We have also found that the triphenyl phosphine liqand is a better electronic adjuster for cluster syntheses - unnecessory. Because emergy of IB metal is difference with VIII or VIE metal, energy of mixed - metal cluster changes clearly, so cluster reaction activity and catalysis selectivity change, too.