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

journal contribution
posted on 2023-05-19, 02:24 authored by Younesi, Y, Nasiri, B, Rasool BabaahmadiRasool Babaahmadi, Willans, CE, Fairlamb, IJS, Alireza AriafardAlireza Ariafard
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.

History

Publication title

Chemical Communications

Volume

52

Issue

28

Pagination

5057-5060

ISSN

1359-7345

Department/School

School of Natural Sciences

Publisher

Royal Society of Chemistry

Place of publication

United Kingdom

Rights statement

Copyright 2016 The Royal Society of Chemistry

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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