Abstract
AbstractTransition metal‐catalyzed hydroarylation of alkenes can provide various Markovnikov products, but so‐called anti‐Markovnikov additions to alkenes are rarely reported. Here, a divalent nickel hydride complex catalyzed anti‐Markovnikov reductive cross‐coupling of styrene and aryl iodide has been investigated using density functional theory. The reaction occurs via the regio‐determining hydronickelation, the oxidative addition of the CI bond to Ni(II) center, and the rate‐determining reductive elimination of hydroarylation product. The electronic processes were investigated with a fragment molecular orbital analysis to understand the origin of anti‐Markovnikov selectivity and successive oxidative addition and reductive elimination steps.
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