Asymmetric reductive carboxylation of N-(2-bromophenyl)-N-methylmethacrylamide with CO2 catalyzed by nickel complex: A theoretical study

[Display omitted] 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) calc...

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Bibliographic Details
Published inTetrahedron letters Vol. 129; p. 154741
Main Authors Yang, Hui-Qing, Hou, Ya-Ning, Chen, Jing-Yun, Guo, Sheng-Qiang, Yang, Hui-Xian, Wang, Xin
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 06.10.2023
Subjects
CO2 carboxylation
DFT calculations
Mechanism
Stereoselectivity
Stereoselectivity
CO2 carboxylation
Mechanism
DFT calculations
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Summary:[Display omitted] 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 π-π stacking interactions and hydrogen bonding interactions lead to the stereoselectivity.
ISSN:0040-4039
1873-3581
DOI:10.1016/j.tetlet.2023.154741