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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
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.
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: | 2018-03-14 |
| Downloads: | 0 |
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