About the Research
Research Theme
Development of virtual ligands and their application to design of novel transition metal catalysis
Keyword
Research Outline
Many chemicals around us, such as pharmaceuticals and organic electronic materials, are synthesized using catalysts. The discovery of new catalysts enriches our lives through more efficient synthesis and the discovery of novel molecules. Conventionally, the discovery of catalysts has been achieved through hundreds of experiments based on the knowledge and experience of chemists. Such a methodology requires time and effort for catalyst development and wastes precious resources. Our research is based on quantum chemical calculations to design catalysts on a computer. We developed a novel computational method called the virtual ligand method to efficiently search for catalysts that can carry out the desired reaction.
Representative Research Achievements
- Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design
Matsuoka, W.; Harabuchi, Y.; Maeda, S. ACS Catal., 2023, 13, 5697–5711.
DOI: 10.1021/acscatal.3c00576 - π-Extended Rubrenes via Dearomative Annulative π-Extension Reaction
Matsuoka, W.; Kawahara, K. P.; Ito, H.; Sarlah, D.; Itami, K. J. Am. Chem. Soc., 2023, 145, 658–666.
DOI: 10.1021/jacs.2c11338 - Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction based on Virtual Ligand-Assisted Screening
Matsuoka, W.; Harabuchi, Y.; Nagata, Y.; Maeda, S. Org. Biomol. Chem., 2023, 21, 3132–3142.
DOI: 10.1039/d3ob00398a - Virtual Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis
Matsuoka, W.; Harabuchi, Y.; Maeda, S. ACS Catal., 2022, 12, 3752–3766.
DOI: 10.1021/acscatal.2c00267 - Diversity-Oriented Synthesis of Nanographenes Enabled by Dearomative Annulative π-Extension
Matsuoka, W.; Ito, H.; Sarlah, D.; Itami, K. Nat. Commun., 2021, 12, 3940.
DOI: 10.1038/s41467-021-24261-y