| 研究領域 | デジタル化による高度精密有機合成の新展開 |
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| 研究課題/領域番号 |
22H05384
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| 研究機関 | 国立研究開発法人理化学研究所 |
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研究代表者 |
イリエシュ ラウレアン 国立研究開発法人理化学研究所, 環境資源科学研究センター, チームリーダー (40569951)
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| 研究期間 (年度) |
2022-06-16 – 2024-03-31
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| キーワード | organic synthesis |
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| 研究実績の概要 |
The purpose of this research is the development of new spirobipyridine ligands and of reaction conditions for the efficient and site-selective catalytic functionalization of arenes. During FY2022, we developed a spirobipyridine ligand that greatly accelerates the iridium-catalyzed borylation of arene derivatives, including electron-rich compounds, which are typically less reactive using conventional bipyridine ligands.
Mechanistic investigations by experiment and computations suggested that a non-covalent interaction between a C-H bond of the ligand backbone and the pi electrons of the arene substrate is responsible for the acceleration effect.
We also submitted experimental data into the database of the transformative research area.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
As described at the research summary, an efficient ligand was developed, and a mechanistic analysis was performed to suggest an intriguing non-covalent interaction for reaction acceleration. Moreover, reaction data was submitted for machine learning. These results have been submitted, and the manuscript is under review.
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| 今後の研究の推進方策 |
During FY2023, we plan to strengthen the collaboration with the members of the transformative research area, especially increasing the number of data points for machine learning, collaboration with computation specialists for further understanding of the non-covalent interactions and their effect on reactivity, and the development of supported spirobipyridine ligands for reactions in flow.
We also plan to develop spirobipyridine ligands bearing molecular units that can interact with the substrate through attractive non-covalent interactions, and both accelerate the reaction and control selectivity.
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