A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer-Rhodium (I) Complexes
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/160292
comunitat-uji-handle3:10234/160293
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer-Rhodium (I) ComplexesFecha de publicación
2024-01-25Editor
WileyCita bibliográfica
Vinicius Alves, T., Peris, E., & Fernández, I. (2024). A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer‐Rhodium (I) Complexes. ChemPhysChem, e202400022.Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
The factors governing the acceleration of the oxidative addition of methyl iodide to pincer rhodium(I)-complexes induced by coronene have been computationally explored in detail using quantum chemical methods. Both ... [+]
The factors governing the acceleration of the oxidative addition of methyl iodide to pincer rhodium(I)-complexes induced by coronene have been computationally explored in detail using quantum chemical methods. Both the parent reaction and the coronene-mediated process proceed via a stepwise SN2-type mechanism. It is found that the acceleration of the process derives from the formation of an initial supramolecular complex, mainly stabilized by electrostatic and π-π interactions, which significantly increases the electron richness of the complex. The impact of this effect on the reaction barrier has been quantitatively analyzed by applying the activation strain model in combination with the energy decomposition analysis method. In addition, the influence of other polycyclic aromatic hydrocarbons on the oxidative reaction has been also considered. [-]
Entidad financiadora
Spanish Ministry of Science, Innovation and Universities | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brazil (CAPES)
Código del proyecto o subvención
PID2019-106184GB-I00 | PID2022-139318NB-I00 | PID2021-127862NB-I00 | RED2022-134287-T | 88887.803486/2023–00
Derechos de acceso
© 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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