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Theoretical rationalisation for the mechanism of N-heterocyclic carbene-halide reductive elimination at CuIII, AgIII and AuIII

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  • Yasamin Younesi
  • Bahare Nasiri
  • Rasool Babaahmadi
  • Charlotte E. Willans
  • Ian J S Fairlamb
  • Alireza Ariafard


Publication details

JournalChemical Communications
DateAccepted/In press - 2 Mar 2016
DatePublished (current) - 18 Mar 2016
Issue number28
Number of pages4
Pages (from-to)5057-5060
Original languageEnglish


Reductive elimination of imidazolium salts from CuIII is extremely sensitive to the anionic ligand (X or Y) type on Cu (e.g. ΔG ranges from 4.7 kcal mol-1 to 31.8 kcal mol-1, from chloride to benzyl). Weakly σ-donating ligands dramatically accelerate reductive elimination. Comparison with Ag/Au shows that the HOMO energy, strength of M-NHC and M-Y bonds and inherent stability of MIII with respect to MI are critical to governing reaction feasibility.

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© 2016, The Royal Society of Chemistry. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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