Skip to main content
. 2023 Apr 10;3(4):1221–1229. doi: 10.1021/jacsau.3c00092

Scheme 2. Three-Step Route to Aryl Nitriles via Reductive Catalytic Fractionation, Fluorosulfation, and Cyanation.

Scheme 2

Fluorosulfation reactions were conducted on a scale of 5–10 mmol in a two-chamber reactor system using ex situ generated sulfuryl fluoride (see pp. S4–S5 of the SI). The palladium-catalyzed cyanation of aryl fluorosulfates was optimized on a 0.2–0.4 mmol scale (see the full optimization in Tables S1–S3 in the SI). All of the presented DFT results were calculated at the PBE-D3/Def2-TZVPP//PBE-D3/Def2-SVP level of theory with SMD (acetonitrile).