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

Citation

Younesi, Y and Nasiri, B and BabaAhmadi, R and Willans, CE and Fairlamb, IJS and Ariafard, A, Theoretical rationalisation for the mechanism of N-heterocyclic carbene-halide reductive elimination at CuIII, AgIII and AuIII, Chemical Communications, 52, (28) pp. 5057-5060. ISSN 1359-7345 (2016) [Refereed Article]

Copyright Statement

Copyright 2016 The Royal Society of Chemistry

DOI: doi:10.1039/c6cc01299j

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 MNHC and MY bonds and inherent stability of MIII with respect to MI are critical to governing reaction feasibility.

Item Details

Item Type:Refereed Article
Keywords:reductive elimination, N-heterocyclic carbene, Density Functional Theory (DFT)
Research Division:Chemical Sciences
Research Group:Other Chemical Sciences
Research Field:Organometallic Chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding Knowledge
Objective Field:Expanding Knowledge in the Chemical Sciences
Author:Ariafard, A (Associate Professor Alireza Ariafard)
ID Code:114743
Year Published:2016
Web of Science® Times Cited:1
Deposited By:Chemistry
Deposited On:2017-02-24
Last Modified:2017-10-25
Downloads:0

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