Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes

Jesús Jover, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

27 Citations (Scopus)

Abstract

A reaction mechanism for the copper(i)-catalyzed oxidative aerobic trifluoromethylation of terminal alkynes has been determined by DFT calculations. The transmetalation of CF3- to copper appears to be a ligand replacement process independent of the metal. The dioxygen activation follows the sequence η1-superoxocopper(ii), μ-η2:η2-peroxodicopper(ii) and bis(μ-oxo)-dicopper(iii). © 2013 The Royal Society of Chemistry.
Original languageEnglish
Pages (from-to)10486-10488
JournalChemical Communications
Volume49
Issue number89
DOIs
Publication statusPublished - 18 Nov 2013

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