DUGiDocsUnraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects
dc.contributor.author
dc.date.accessioned
2024-07-26T10:39:53Z
dc.date.available
2024-07-26T10:39:53Z
dc.date.issued
2024-07-23
dc.identifier.issn
0020-1669
dc.identifier.uri
dc.description.abstract
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
dc.description.sponsorship
The authors thank the financial support of the SpanishMinistry of Science (projects PID2019-106699GB-I00 to A.C.and PGC2018-098212−B-C22 to P.S.) and Generalitat deCatalunya (ICREA Academia Award to A.C., projects2021SGR00475 to A.C. and 2021SGR00487 to P.S.). A.J thanks the Spanish Ministry of Universities for a FPUfellowship (FPU19/05513)
Open Access funding provided thanks to the CRUE-CSIC agreement with American Chemical Society (ACS)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
PID2019-106699GB-I00
PGC2018-098212-B-C22
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Reproducció digital del document publicat a: https://doi.org/10.1021/acs.inorgchem.4c00360
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Inorganic Chemistry, 2024, vol. 63, núm. 31, p. 14325-14334
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 International
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dc.subject
dc.title
Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106699GB-I00/ES/LIGANDOS NO INOCENTES COMO PLATAFORMAS PARA LA FUNCIONALIZACION DE ENLACES C-H Y C=C CON GRUPOS OXO, NITRENO Y CARBENO/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22/ES/DESCOMPOSICION EN EL ESPACIO REAL DE PROPIEDADES OPTICAS NO LINEALES PARA EL DISEÑO RACIONAL DE MATERIALES OPTOELECTRONICOS/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
039138
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
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dc.relation.ProjectAcronym
dc.identifier.eissn
1520-510X