Jump to main content
Jump to site search

Issue 28, 2016
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
11 Feb 2016
Accepted
02 Mar 2016
First published
18 Mar 2016

Chem. Commun., 2016,52, 5057-5060
Article type
Communication
Author version available

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

Social activity

Search articles by author

Spotlight

Advertisements