2015 Fiscal Year Final Research Report
Computational design of novel catalysts for nitrogen fixation working under mild conditions
Project/Area Number |
26888008
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Research Category |
Grant-in-Aid for Research Activity Start-up
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Allocation Type | Single-year Grants |
Research Field |
Inorganic chemistry
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Research Institution | Kyushu University (2015) Kyoto University (2014) |
Principal Investigator |
Tanaka Hiromasa 九州大学, 先導物質化学研究所, 学術研究員 (20392029)
|
Project Period (FY) |
2014-08-29 – 2016-03-31
|
Keywords | 窒素固定 / 触媒 / アンモニア / 窒素 / 反応機構 / 理論計算 |
Outline of Final Research Achievements |
Theoretical calculations have been applied to develop effective catalysts for nitrogen fixation that works under mild reaction conditions. Based on the catalytic mechanism proposed for Nishibayashi's dimolybdenum complex, the impact of introduction of electron-donating groups to the ancillary ligand in the complex was computationally evaluated. The calculated results indicate that reductive activation of the coordinated N2 through an enhanced back donation from the metal center. Nishibayashi's group prepared a variety of substituted dimolybdenum complexes and found that the methoxy-substituted complex exhibits the catalytic activity more than twice as high as the original one. After this successful cooperation, a dimolybdenum-dinitrogen complex bearing a NHC-based PCP-type pincer ligand, which has a strong electron-donating ability, has been prepared. Surprisingly, this complex showed a significantly high catalytic activity (10 times higher than the original one).
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Free Research Field |
計算化学・有機金属化学・触媒化学
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