Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes - INSA Toulouse - Institut National des Sciences Appliquées de Toulouse Accéder directement au contenu
Article Dans Une Revue Dalton Transactions Année : 2014

Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes

Résumé

The theoretical treatment of single electron transfer (SET) of the redox chemistry mediated by f-element complexes is reviewed and summarized. The different computational strategies to account for the SET energy are presented and commented on the basis of the subsequent mechanistic investigation. Moreover, the mechanistic investigation of the subsequent reactivity, mainly in the field of heteroallene activation, using DFT-based approaches is also summarized. All reported reactivities are found to involve formation of bimetallic species and share in common the formation of the same key intermediate in which the substrate is doubly reduced and stabilized by two oxidized metal centers. Modern computational methods are found to efficiently account for such reactivity.
Fichier non déposé

Dates et versions

hal-01969429 , version 1 (04-01-2019)

Identifiants

Citer

Ludovic Castro, Christos E. Kefalidis, David Mckay, Stéphanie Essafi, Laurent Maron, et al.. Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes. Dalton Transactions, 2014, 43 (32), pp.12124-12134. ⟨10.1039/C4DT01002G⟩. ⟨hal-01969429⟩
47 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More