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- W4304014847 abstract "Recently, it was shown that the double Ca-H-Ca bridged calcium hydride cation dimer complex [LCaH2 CaL]2+ (macrocyclic ligand L=NNNN-tetradentate Me4 TACD) exhibited remarkable activity in catalyzing the hydrogenation of unactivated 1-alkenes as well as the H2 isotope exchange under mild conditions, tentatively via the terminal Ca-H bond of cation monomer LCaH+ . In this DFT mechanistic work, a novel substrate-dependent catalytic mechanism is disclosed involving cooperative Ca-H-Ca bridges for H2 isotope exchange, competitive Ca-H-Ca bridges and terminal Ca-H bonds for anti-Markovnikov addition of unactivated 1-alkenes, and terminal Ca-H bonds for Markovnikov addition of conjugation-activated styrene. THF-coordination plays a key role in favoring the anti-Markovnikov addition while strong cation-π interactions direct the Markovnikov addition to terminal Ca-H bonds." @default.
- W4304014847 created "2022-10-10" @default.
- W4304014847 creator A5013102775 @default.
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- W4304014847 date "2022-11-14" @default.
- W4304014847 modified "2023-09-26" @default.
- W4304014847 title "Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1‐Alkenes and H<sub>2</sub> Isotope Exchange: Competitive Ca−H−Ca Bridges and Terminal Ca−H Bonds" @default.
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- W4304014847 doi "https://doi.org/10.1002/chem.202202602" @default.
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