AB-INITIO STUDIES ON ELECTRONIC-STRUCTURE S AND UNIT CONSTRUCTION REACTIVITY OF DINUCLEAR COMPLEXES M(2)S(2)(MU-S)(2)(DTP)(2) (M=MO,W)

The electronic structure calculations have been carried out on two bin uclear complexes Mo2S2(mu-S)(2)(dtP)(2)(1), W2S2(mu-S)(2)(dtP)(2)(2) a nd their core fragments Mo2S42+(3), W2S42+(4). The calculations were a ccomplished by using an ab initio quantum chemical method with relativ istic effective core potentials. By the analysis of the calculated can onical molecular orbitals and localized molecular orbitals as well as the Mulliken populations, the bonding and electronic characteristics o f these complexes have been studied. By virtue of the Generalized Pert urbation theory, there activities and mechanism of M(2)S(4)(2+) comple xes in forming the Cubane-like clusters via [2+2] fasion and the incom plete Cubane-type clusters via [2+1] fashion have been discussed. It i s found that there exist three ''Reactive Sites'' and three ''Reactive Regions'' with higher electronic densities.