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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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Author(s)

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

Department/unit(s)

Publication details

JournalChemical Communications
DateAccepted/In press - 2 Mar 2016
DatePublished (current) - 18 Mar 2016
Issue number28
Volume52
Number of pages4
Pages (from-to)5057-5060
Original languageEnglish

Abstract

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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