About the Research
Research Theme
Methodology Development Driven by AFIR
Keyword
Synthetic Organic chemistry, Organometallic Chemistry, Computational Chemistry, Biofunctional Chemistry, Artificial Metalloenzyme
Research History
See my CV.
Representative Research Achievements
- Quantum Chemical Calculations for Reaction Prediction in the Development of Synthetic Methodologies
H. Hayashi, S. Maeda, T. Mita, Chem. Sci. 2023, 14, 11601-11616.
DOI: 10.1039/D3SC03319H - Revisiting the Electrochemical Carboxylation of Naphthalene with CO2: Selective Monocarboxylation of 2-Substituted Naphthalenes
V. K. Rawat, H. Hayashi, H. Katsuyama, S. R. Mangaonkar, T. Mita, Org. Lett. 2023, 25, 4231-4235.
DOI: 10.1021/acs.orglett.3c01033 - Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO2 Radical Anion to (Hetero)Aromatics
S. R. Mangaonkar, H. Hayashi, H. Takano, W. Kanna, S. Maeda, T. Mita, ACS Catal. 2023, 13, 2482-2488.
DOI: 10.1021/acscatal.2c06192 - Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox-Catalyzed Radical Reaction
Y. Harabuchi, H. Hayashi, H. Takano, T. Mita, S. Maeda, Angew. Chem., Int. Ed. 2023, 62, e202211936.
DOI: 10.1002/anie.202211936 - In Silico Reaction Screening with Difluorocarbene for N-Difluoroalkylative Dearomatization of Pyridines
H. Hayashi, H. Katsuyama, H. Takano, Y. Harabuchi, S. Maeda, T. Mita, Nat. Synth. 2022, 1, 804.
DOI: 10.1038/s44160-022-00128-y - Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Application
H. Hayashi, H. Takano, H. Katsuyama, Y. Harabuchi, S. Maeda, T. Mita, Chem. Eur. J. 2021, 27, 10040.
DOI: 10.1002/chem.202100812 - Ruthenium-Catalyzed Cross-Selective Asymmetric Oxidative Coupling of Arenols
H. Hayashi, T. Ueno, C. Kim, T. Uchida, Org. Lett. 2020, 22, 1469.
DOI: 10.1021/acs.orglett.0c00048 - Chemoselective, Enzymatic C–H Bond Amination Catalyzed by a Cytochrome P450 Containing an Ir(Me)-PIX Cofactor
P. Dydio, H. M. Key, H. Hayashi, D. S. Clark, J. F. Hartwig, J. Am. Chem. Soc. 2017, 139, 1750.
DOI: 10.1021/jacs.6b11410 - High-Turnover Hypoiodite Catalysis for Asymmetric Synthesis of Tocopherols
M. Uyanik, H. Hayashi, K. Ishihara, Science 2014, 345, 291.
DOI: 10.1126/science.1254976
Related Research
- ICReDD researchers summarize state-of-the-art in computer-guided development of reaction methodologies
- Synthesis of bicyclo[1.1.1]pentane-based, straight-shaped diphosphine ligands
- Press Release It Takes Two: cooperating catalysts provide new route for utilizing formate salts
- Press Release Automated chemical reaction prediction: now in stereo
- Method for automated reaction path search of photoredox reactions enables determination of the Knowles hydroamination mechanism
- Press Release Simplified process shines light on new catalyst opportunities
- Press Release Simulations provide map to treasure trove of fluorinated compounds
- Press Release CO2 recycling and efficient drug development—tackling two problems with one reaction
- Computational-chemistry-guided development of the difunctionalization of ethylene gas: selective incorporation of two ethylene molecules
- Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: AFIR Theory‐Driven Reaction Design
- Computationally Designed Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and Carbon Dioxide
Publications
2023
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Quantum Chemical Calculations for Reaction Prediction in the Development of Synthetic Methodologies
, S. Maeda, T. Mita, Chem. Sci., 2023, 14, 11601-11616
DOI: 10.1039/d3sc03319H
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Frontispiece: Synthesis of Bicyclo[1.1.1]pentane (BCP)-Based Straight-Shaped Diphosphine Ligands
, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita, Angew. Chem., Int. Ed., 2023, 62,
DOI: 10.1002/anie.202382362
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Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method
, Y. Harabuchi, H. Hayashi, T. Mita, Annual Review of Physical Chemistry, 2023, 74, 287-311
DOI: 10.1146/annurev-physchem-102822-101025
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Synthesis of Bicyclo [1.1.1] Pentane (BCP)-Based Straight-Shaped Diphosphine Ligands
, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita, Angew. Chem., Int. Ed., 2023, ,
DOI: 10.1002/anie.202303435
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Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO2 Radical Anion to (Hetero)Aromatics
, H. Hayashi, H. Takano, W. Kanna, S. Maeda, T. Mita, Acs Catalysis, 2023, 13, 4, 2482-2488
DOI: 10.1021/acscatal.2c06192
2022
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Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets
, H. Takano, H. Hayashi, W. Kanna, Y. Harabuchi, K. N. Houk, S. Maeda, J. Am. Chem. Soc., 2022, 144, 50, 22985–23000
DOI: 10.1021/jacs.2c09830
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Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox-Catalyzed Radical Reaction
, H. Hayashi, H. Takano, T. Mita, S. Maeda, Angew. Chem., Int. Ed., 2022, ,
DOI: 10.1002/anie.202211936