| Budget Amount *help |
¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥7,410,000 (Direct Cost: ¥5,700,000、Indirect Cost: ¥1,710,000)
Fiscal Year 2015: ¥8,970,000 (Direct Cost: ¥6,900,000、Indirect Cost: ¥2,070,000)
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| Outline of Final Research Achievements |
We investigated complex systems consisting of transition metals as main component, using electronic structure theory. Geometry and bonding nature of Au cluster compounds were studied with DFT and SCS-MP2 methods and the importance of aurophilic interaction was clearly displayed. In the DFT study of nanoplate compounds consisting of Pd and Si,the presence of seven-coordinate Si species and its bonding nature were elucidated. In CAS-PT2 of inverse sandwich dinuclear complexes containing dinitrogen or ethylene as bridging ligand,varieties of spin multiplicity and its dependence on the metal center were discussed. In GMC-QDPT study of mixed-valence Mn(III) and Ni(II) compounds, the relationship of localization/delocalization with d orbital energy was elucidated. Sigma bond activation and cross-coupling reactions were theoretically investigated and the catalysis of transition metal element was discussed based on electronic structure.
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