Work

Computational Search for a Novel Effective Ligand for Ni-Catalyzed Asymmetric Hydrogenation

Year: 2025

Type: article

Abstract: Using the DFT method, an analogue of R,R-t-Bu-BenzP* was tried as a potential ligand for Ni-catalyzed asymmetric hydrogenation. This ligand contains benzyl groups instead of the t-Bu groups in R,R-t-Bu-BenzP*. Computational results imply that the R,R-Benz-BenzP* ligand (1) is expected to provide excellent enantioselectivity in the Ni-catalyzed asymmetric hydrogenation of 1-phenylethanone oxime. The computed effectiveness of the R,R-Benz-BenzP* ligand is stipulated by its conformational flexibility, which helps stabilize the crucial transition states via a non-bonding interaction between the substrate and the catalyst. R,R-Benz-BenzP* ligands with CN- and OMe-substituted benzyl rings were also computed to possess the same effectiveness.

Source: Catalysts

DOI: 10.3390/catal15040352

Authors: Evgeny V. Pospelov, Ivan S. Golovanov, Jianzhong Chen, Wanbin Zhang, Ilya D. Gridnev

Institutions: Russian Academy of Sciences, N.D. Zelinsky Institute of Organic Chemistry, Shanghai Jiao Tong University

Language: English

Topic: Asymmetric Hydrogenation and Catalysis

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,654

Funders: National Natural Science Foundation of China, Russian Science Foundation, National Key Research and Development Program of China