2022 Fiscal Year Final Research Report
Development of Asymmetric Organic Catalysts Using Accurate and Efficient Conformational Analysis
| Project/Area Number |
18H01969
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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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| Review Section |
Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
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| Research Institution | Fukuoka Institute of Technology |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
山本 英治 九州大学, 理学研究院, 助教 (70782944)
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| Project Period (FY) |
2018-04-01 – 2023-03-31
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| Keywords | 有機分子触媒 / 配座解析 / 密度汎関数法 |
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| Outline of Final Research Achievements |
Organocatalysts are ideal catalysts that are free from toxic heavy metal residues and can address the issues of rising rare metal prices and depletion. In this study, we have developed a variety of conformational analysis methods to elucidate the causes of enantioselectivity of organocatalysts. We used our own ConFinder program to perform fast and accurate conformational analysis. This program allows us to elucidate the specific conformations responsible for the high selectivity, providing hints for the analysis of reaction mechanisms and the design of catalysts. In collaboration with an experimental group developing organocatalysts, we conducted research on asymmetric hydrolysis reactions of esters.
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| Free Research Field |
理論化学
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| Academic Significance and Societal Importance of the Research Achievements |
従来利用されている金属を含む触媒は，貴金属が必要であったり，重金属を含むために環境汚染の問題がある．金属を含まない有機分子触媒に置き換えることができれば，これらの問題を解決することができるため，医薬品の合成やコスト削減が期待できる．最近，有機分子触媒の開発者がノーベル賞を受賞するなど，注目が高まっている．しかしながら，有機分子触媒と基質はの水素結合などの弱い相互作用で結びついており，その開発やメカニズム解明は実験的な手法だけでは難しい．本研究で用いている高精度な配座解析が有機分子触媒による不斉合成反応に有効であることを示すことができた．
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