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- W2897326639 endingPage "2681" @default.
- W2897326639 startingPage "2681" @default.
- W2897326639 abstract "Nickel catalysis has shown remarkable potential in amide C–N bond activation and functionalization. Particularly for the transformation between ester and amide, nickel catalysis has realized both the forward (ester to amide) and reverse (amide to ester) reactions, allowing a powerful approach for the ester and amide synthesis. Based on density functional theory (DFT) calculations, we explored the mechanism and thermodynamics of Ni/IPr-catalyzed amidation with both aromatic and aliphatic esters. The reaction follows the general cross-coupling mechanism, involving sequential oxidative addition, proton transfer, and reductive elimination. The calculations indicated the reversible nature of amidation, which highlights the importance of reaction thermodynamics in related reaction designs. To shed light on the control of thermodynamics, we also investigated the thermodynamic free energy changes of amidation with a series of esters and amides." @default.
- W2897326639 created "2018-10-26" @default.
- W2897326639 creator A5007700944 @default.
- W2897326639 creator A5009790777 @default.
- W2897326639 creator A5013298161 @default.
- W2897326639 date "2018-10-18" @default.
- W2897326639 modified "2023-10-09" @default.
- W2897326639 title "Computational Study of Mechanism and Thermodynamics of Ni/IPr-Catalyzed Amidation of Esters" @default.
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- W2897326639 doi "https://doi.org/10.3390/molecules23102681" @default.
- W2897326639 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6222384" @default.
- W2897326639 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30340335" @default.
- W2897326639 hasPublicationYear "2018" @default.
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