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...
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| Published in | Inorganic chemistry Vol. 63; no. 30; pp. 13801 - 13806 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
29.07.2024
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| Online Access | Get full text |
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| 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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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 0020-1669 1520-510X 1520-510X |
| DOI: | 10.1021/acs.inorgchem.4c01763 |