Journal
TETRAHEDRON LETTERS
Volume 129, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2023.154741
Keywords
CO 2 carboxylation; Mechanism; DFT calculations; Stereoselectivity
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We investigated the mechanism of asymmetric reductive carboxylation of N-(2-bromophenyl)-N-methylmethacrylamide catalyzed by a nickel complex using DFT calculations. The reaction proceeds via a multistep and elaborate mechanism, with CO2 showing a preference for inserting into the Ni(I) intermediate.
To provide guiding information for developing efficient catalysts for CO2 carboxylation, we investigated the mechanism of asymmetric reductive carboxylation of N-(2-bromophenyl)-N-methylmethacrylamide with CO2 catalyzed by a nickel complex using density functional theory (DFT) calculations. The reaction was found to proceed via a multistep and elaborate mechanism. Additionally, CO2 exhibits a preference for inserting into the Ni(I) intermediate rather than Ni(II) intermediate. The noncovalent interaction (NCI) analysis reveals that the pi-pi stacking interactions and hydrogen bonding interactions lead to the stereoselectivity.
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