ArticleMolecules (Basel, Switzerland)2018
Computational Study of Mechanism and Thermodynamics of Ni/IPr-Catalyzed Amidation of Esters.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 28 citations in OpenAlex.
- Metal-N-Heterocyclic Carbene Complexes in Buchwald-Hartwig Amination Reactions.Chemical reviews · 2025Review
- Amide Activation in Ground and Excited States.Molecules (Basel, Switzerland) · 2018Article
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3 authors at 1 institution in 1 country.
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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.
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