New insights into the mechanism of iron-catalyzed cross-coupling reactions

• The mechanism of the iron-catalyzed cross-coupling of alkyl halides with aryl Grignard reagents is studied by a combination of GC monitoring and DFT calculation. Herein, we investigate two possible reaction pathways, the regular oxidative addition (OA) pathway and the atom transfer (AT) pathway that might occur in the rate-limiting step. The computational studies revealed that the AT pathway requires less energy than the regular OA pathway.

Ämnesord

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

Computational studies; Cross coupling reactions; Cross-couplings; DFT calculation; Grignard reagent; Oxidative additions; Rate-limiting steps; Reaction pathways

Publikations- och innehållstyp

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