In collaboration with Gregory Fu from the California Institute of Technology, the Peng Liu group published a paper in Nature on a new catalytic method to convert racemic mixtures of alkyl halides into a single enantiomer in a photoinduced deracemization process. Computational studies from the Liu group provided support for the key steps and intermediates in the proposed catalytic cycle that involves a halogen atom transfer step as a key process determining the enantioselectivity. This computational work elucidated structural features of the halogen atom transfer transition state that enable efficient catalyst-controlled enantioinduction from a combination of steric effects and noncovalent interactions.
Reference: Zhong, F.; Li, R.; Mai, B. K.; Liu, P.; Fu, G. C.: “Photoinduced, Copper-Catalyzed Deracemization of Alkyl Halides,” Nature, 2025, 640, 107–113. DOI: 10.1038/s41586-025-08784-8
