The Subtle Mechanism of Nickel-Photocatalyzed C(sp3)–H Cross-Coupling
This computational study revises and reformulates the mechanism for the cross-coupling reaction between chlorobenzene and tetrahydrofuran catalyzed by a Ni complex with the assistance of an Ir photocatalyst. This is a representative process of transition-metal photocatalysis, and variations of it ha...
| Authors: | , |
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| Format: | article |
| Status: | Versión aceptada para publicación |
| Publication Date: | 2024 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2072/537752 |
| Online Access: | http://hdl.handle.net/2072/537752 https://doi.org/10.1021/acs.inorgchem.4c01763 |
| Access Level: | Open access |
| Keyword: | Química 54 - Química |
| Summary: | This computational study revises and reformulates the mechanism for the cross-coupling reaction between chlorobenzene and tetrahydrofuran catalyzed by a Ni complex with the assistance of an Ir photocatalyst. This is a representative process of transition-metal photocatalysis, and variations of it have been reported by different experimental authors. It has been also the subject of previous computational studies, which we revise and extend. Density functional theory (DFT) calculations and microkinetic modeling indicate that the most efficient mechanism takes place through an energy-transfer step and involves a NiIII complex. |
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