Front Cover: Mechanistic Avenues in the Chan‐Lam‐Based Etherification Reaction: A Computational Exploration (Chem. Eur. J. 71/2023)

Etherification in computational chemistry: Mechanistic studies are of paramount importance for the development of catalytic systems. Our study elucidates the CuII‐complex‐catalyzed etherification of alcohol substrates under the purview of Chan‐Lam‐based coupling reactions. DFT calculations character...

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Veröffentlicht in:Chemistry : a European journal 2023-12, Vol.29 (71), p.n/a
Hauptverfasser: Pooventhiran, Thangaiyan, Khilari, Nripen, Koley, Debasis
Format: Artikel
Sprache:eng
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Zusammenfassung:Etherification in computational chemistry: Mechanistic studies are of paramount importance for the development of catalytic systems. Our study elucidates the CuII‐complex‐catalyzed etherification of alcohol substrates under the purview of Chan‐Lam‐based coupling reactions. DFT calculations characterized the presence of methoxy‐bridged CuII intermediates as the resting state and the transmetalation step as rate‐limiting. The effect of substrate variation was exemplified by using energy span values. More information can be found in the Research Article by D. Koley and co‐workers (DOI: 10.1002/chem.202302983).
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.202303878