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- W4309698905 abstract "Abstract Density functional theory calculations have been performed to investigate the palladium‐catalyzed remote diborylative cyclization of dienes. The computations reveal that the reaction proceeds through a rarely explored Pd(II)/Pd(IV) catalytic cycle, and the formal σ‐bond metathesis between the alkylpalladium intermediate and B 2 pin 2 occurs via the pathway of the B−B oxidative addition/C−B reductive elimination involving the high‐valent Pd(IV) species. The diastereoselectivity is determined by the migratory insertion into the Pd−C bond, which is mainly due to the combination of the torsional strain effect, steric repulsion and C−H—O hydrogen‐bonding interaction. The steric hindrance around the reacting carbon group in the C−B reductive elimination turns out to be a key factor to provide the driving force of the chain walking of the Pd center to the terminal primary carbon position, enabling the experimentally observed remote regioselectivity." @default.
- W4309698905 created "2022-11-29" @default.
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- W4309698905 date "2022-12-02" @default.
- W4309698905 modified "2023-10-12" @default.
- W4309698905 title "Mechanism and Origins of Diastereo‐ and Regioselectivities of Palladium‐Catalyzed Remote Diborylative Cyclization of Dienes via Chain‐Walking Strategy" @default.
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- W4309698905 doi "https://doi.org/10.1002/asia.202201057" @default.
- W4309698905 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36415038" @default.
- W4309698905 hasPublicationYear "2022" @default.
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