Epton, Ryan G., Unsworth, William P. orcid.org/0000-0002-9169-5156 and Lynam, Jason M. orcid.org/0000-0003-0103-9479 (2022) DFT Studies of Au(I) Catalysed Reactions:Anion Effects and Reaction Selectivity. Israel Journal of Chemistry. e202200033. ISSN 0021-2148
Abstract
Density functional theory (DFT) is a powerful tool that can aid in the exploration and development of synthetic chemistry, and its use is often applied in the chemistry of gold(I) catalysis. In this review, we discuss two different facets of these calculations – namely, the exploration and explanation of anion effects, and the regioselectivity and speciation of gold(I)-catalysed reactions. The research described herein clearly shows the importance of including the anion in DFT studies of Au(I)-catalysed reactions, especially when using low polarity solvents, or where hydrogen-bonding is prevalent. Additionally, we show that whilst using DFT to study the selectivity of reactions can be successful, benchmarking the computational results against experimental data is vitally important for ensuring that the model is accurately describing the observed results.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors |
Keywords: | anion effects,catalysis,DFT,gold,π-acids |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 11 Oct 2022 08:10 |
Last Modified: | 14 Dec 2024 00:12 |
Published Version: | https://doi.org/10.1002/ijch.202200033 |
Status: | Published online |
Refereed: | Yes |
Identification Number: | 10.1002/ijch.202200033 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:191942 |
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Description: Israel Journal of Chemistry - 2022 - Epton - DFT Studies of Au I Catalysed Reactions Anion Effects and Reaction
Licence: CC-BY 2.5