Tuning the Steric and Electronic Properties of Hemilabile NHC ligands for Gold (I/III) Catalyzed Oxyarylation of Ethylene: A Computational Study
Abstract: Mechanistic studies on 1,2‐oxyarylation of ethylene promoted by gold catalysts bearing hemilabile N‐Heterocyclic Carbene (NHC^X) ligands were conducted by DFT calculations, exploring the whole catalytic cycle. After highest energy transition state (TS) barriers were located for NHC^N gold catalyst, and experimental results with different iodoarenes and alcohols rationalized, the study was extended to modified NHC^X catalysts, to observe how electronic and steric effects could affect the rate determining step TS. Electronic effects were investigated on NHC^X (X=H, N, O, P, and S), whereas steric effects emerged when comparing catalysts with different N−R groups (R=Dipp, Mes, tBu and Me). Finally, we suggest a different catalyst design based on N‐aryl N‐o‐donor‐aryl NHC, with different donors and NHC backbones to search for better performing systems.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Tuning the Steric and Electronic Properties of Hemilabile NHC ligands for Gold (I/III) Catalyzed Oxyarylation of Ethylene: A Computational Study ; day:05 ; month:11 ; year:2024 ; extent:10
Chemistry - a European journal ; (05.11.2024) (gesamt 10)
- Creator
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Galdi, Gaetano
Costabile, Chiara
- DOI
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10.1002/chem.202402774
- URN
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urn:nbn:de:101:1-2411051335490.968323203260
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:25 AM CEST
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Associated
- Galdi, Gaetano
- Costabile, Chiara
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