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 |
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| Research Field |
Inorganic chemistry
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| Research Institution | Kyushu University (2015)
Kyoto University (2014) |
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Principal Investigator |
Tanaka Hiromasa 九州大学, 先導物質化学研究所, 学術研究員 (20392029)
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| Project Period (FY) |
2014-08-29 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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| Keywords | 窒素固定 / 触媒 / アンモニア / 窒素 / 反応機構 / 理論計算 / 金属錯体 / 計算化学 / 触媒反応機構 / 配位子改良 / 反応性向上 |
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| 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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Report
(3 results)
Research Products
(15 results)
