Virtual Ligand-Assisted Screening for the Generation of Ketyl Radicals from Alkyl Ketones via Photoexcited Palladium Catalysis.

ABSTRACT: Ketyl radicals are versatile radical intermediates that enable diverse C-C-bond-forming reactions. However, their generation from substrates with highly negative potentials such as alkyl ketones via single-electron reduction remains underdeveloped. In this study, we report a new strategy that harnesses the strong reducing power of photoexcited palladium species to provide access to ketyl radicals from alkyl ketones and to promote subsequent C-C-bond-forming reactions. The key to this approach is a computationally guided virtual ligand-assisted screening (VLAS) strategy. Mechanistic investigations revealed that back-electron transfer (BET) is the major factor suppressing reactivity. By systematically evaluating virtual phosphine ligands with varying electronic and steric properties, we esta

SUBMITTER: Tanaka K 

PROVIDER: S-EPMC12576828 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature