Cover Feature: Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst (ChemCatChem 20/2022)

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The Cover Feature illustrates the C−N coupling of aniline and aryl bromide in the cavity of a supramolecular copper phenanthroline calix[8]arene catalyst. In their Research Article, R. A. Talmazan, J. Refugio Monroy and co-workers showed how encapsulation of an otherwise poor Cu(I) phenanthroline catalyst by calix[8]arene enhances the catalytic activity for C−N coupling between aryl amines and aryl halides. Yields up to 92% were achieved with low catalyst loadings (2.5% mol). A multiscale computational protocol based on DFT and MD simulations revealed the origins of the drastically improved catalytic performance. More information can be found in the Research Article by R. A. Talmazan, J. Refugio Monroy and co-workers.