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- W4293243005 abstract "• Mechanism of nickel-catalyzed couplings of aldehyde, alkyne, and dialkylsilane/trialkylsilane. • Rationalizing the regioselectivity and chemodivergence in nickel-catalyzed couplings. • Proposing a new and essentially different mechanism from that for the formation of silacyclopentenes in nickel-catalyzed couplings using dialkylsilane as reducing agent. DFT calculations were performed to understand the regioselectivity and chemodivergence in the nickel-catalyzed three-component coupling of aldehyde, alkyne, and dialkylsilane/trialkylsilane to synthesize silylated allylic alcohols and silacyclopentenes. The calculated results proposed a new mechanism for the formation of silacyclopentenes, rationalized the observed regioselectivity and chemodivergence, and identified the both the regioselectivity-determining step and the rate-determining step. DFT calculations provide new insights into the mechanism of Ni-catalyzed three-component couplings of aldehyde, alkyne, and dialkylsilane/trialkylsilane, and rationalize the experimentally observed regio- and chemo-selectivities." @default.
- W4293243005 created "2022-08-27" @default.
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- W4293243005 date "2022-09-01" @default.
- W4293243005 modified "2023-09-30" @default.
- W4293243005 title "DFT calculations rationalize regioselectivity and chemodivergence in nickel-catalyzed couplings of aldehyde, alkyne, and dialkylsilane/trialkylsilane" @default.
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- W4293243005 doi "https://doi.org/10.1016/j.mcat.2022.112618" @default.
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