Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study
| Project/Area Number |
15H03770
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
Sakaki Shigeyoshi 京都大学, 福井謙一記念研究センター, 研究員 (20094013)
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| Co-Investigator(Kenkyū-buntansha) |
中谷 直輝 首都大学東京, 理工学研究科, 准教授 (00723529)
青野 信治 京都大学, 福井謙一記念研究センター, 特定研究員 (70750769)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| 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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| Keywords | 電子状態理論 / 遷移金属錯体 / 構造 / 分子物性 / 化学結合 / 触媒作用 / 有機金属錯体 / 理論計算化学 / 触媒化学プロセス / 超分子化学 / 分子性固体 / 触媒・化学プロセス / 電子状態 / ｄ電子 / 反応性 / 多核錯体 / 溶媒効果 / 結晶効果 |
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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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Report
(4 results)
Research Products
(57 results)
