Mechanistic Insights into the Cu(I)- and Cu(II)-Catalyzed Cyclization of o-Alkynylbenzaldehydes: The Solvent DMF and Oxidation State of Copper Affect the Reaction Mechanism.

Abstract

A computational study with the BhandHLYP density functional is conducted to elucidate the mechanisms of Cu(I)- and Cu(II)-catalyzed reactions of o-alkynylbenzaldehydes with a nucleophile (MeOH). Our calculations suggest the following. (a) The use of CuCl as a catalyst deceases significantly the energy barrier and promotes intramolecular cyclization. (b… (More)
DOI: 10.1021/acs.joc.5b00523

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