Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study

2017 Fiscal Year Final Research Report

• Project/Area Number: 15H03770
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: Sakaki Shigeyoshi 京都大学, 福井謙一記念研究センター, 研究員 (20094013)
• 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)
• Project Period (FY): 2015-04-01 – 2018-03-31
• 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

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.

Free Research Field

物理化学・理論化学