Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects
Theoretical calculations show that the active species in C−H hydrogen atom abstraction corresponds to [Ni(O)(HL)]+, formed after homolytic cleavage of the O−Cl bond of the experimentally trapped [Ni(OCl)(HL)]+. Electronic tuning of the macrocyclic ligand has a very modest impact on the reactivity an...
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/25169 |
| Acceso en línea: | http://hdl.handle.net/10256/25169 |
| Access Level: | acceso abierto |
| Palabra clave: | Quàntums, Teoria dels Quantum theory Compostos macrocíclics Macrocyclic compounds Lligands Ligands Oxidació Oxidation Clor Chlorine |
| Sumario: | Theoretical calculations show that the active species in C−H hydrogen atom abstraction corresponds to [Ni(O)(HL)]+, formed after homolytic cleavage of the O−Cl bond of the experimentally trapped [Ni(OCl)(HL)]+. Electronic tuning of the macrocyclic ligand has a very modest impact on the reactivity and stability of the corresponding active species, which show a controversial oxidation state assignment due to the redox noninnocence of the ligands, as ascertained by the effective oxidation state analysis |
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