Theoretical Study of Complex Systems including Transition Metal Elements

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We theoretically investigated compex systems bearing transition etal elements. Important results are summarized below: In the MR-MP2 studies of inuclear transition metal complexes, the metal-metal bonding nature was clearly iscussed in terms of d orbital expansion. In the inverse sandwitch type complexes, spin ultiplicity was theoretically explained by considering d electron numbers. Several mportant elementary steps such as σ-bond activation and oxidative addition were heoretically investigated and their electronic processes were clearly displayed by lectronic structure calculations. Catalytic reactions by transition metal complexes, hich are important target of modern chemistry, were theoretically investigated here. ne of them is i-catalyzed phenyl-cynanation of alkyne, in which we clearly show the mportant role of Ni center. We also succeeded to present new model potential, rontier-Orbital-Consistent Effective Potential (FOC-EP) to incorporate electronic tructure effects of substituent. CCSD(T) calculation of large systems can be carried out ith this FOC-EP, to present bond energy correctly.