Abstract
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.
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