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Issue 28, 2016
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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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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.

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

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Publication details

The article was received on 11 feb. 2016, accepted on 02 mar. 2016 and first published on 18 mar. 2016


Article type: Communication
DOI: 10.1039/C6CC01299J
Author version available: Download Author version (PDF)
Citation: Chem. Commun., 2016,52, 5057-5060
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    Theoretical rationalisation for the mechanism of N-heterocyclic carbene-halide reductive elimination at CuIII, AgIII and AuIII

    Y. Younesi, B. Nasiri, R. BabaAhmadi, C. E. Willans, I. J. S. Fairlamb and A. Ariafard, Chem. Commun., 2016, 52, 5057
    DOI: 10.1039/C6CC01299J

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