Journal
DALTON TRANSACTIONS
Volume 50, Issue 26, Pages 9026-9030Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1dt01799c
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- Hoffmann Institute of Advanced Materials at Shenzhen Polytechnic
- University of Colorado Denver
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This study presents a novel hydrodefluorination reaction initiated by nickel hydride HAT, providing mechanistic insights and implications for developing new metal hydride HAT-initiated reactions.
We report the first computational study on a nickel hydride HAT-initiated catalytic reaction, a novel hydrodefluorination of CF3-substituted aryl alkenes to afford gem-difluoroalkenes. This study provides detailed mechanistic insights into the reaction, including HAT from NiH to C=C, a carbon radical rebound to nickel to facilitate chemoselective defluorination, and a two-state reactivity of Ni (II) enabling sigma-bond metathesis with PhSiH3 to regenerate the catalyst. The findings can have implications for developing new metal hydride HAT-initiated reactions.
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