title: Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes.
abstract: 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.
authors.affiliation: LPCNO, UMR 5215, Université de Toulouse-CNRS, INSA, UPS, Toulouse, France. laurent.maron@irsamc.ups-tlse.fr.
authors.forename: Ludovic
authors.initials: L
authors.lastname: Castro
authors.forename: Christos E
authors.initials: CE
authors.lastname: Kefalidis
authors.forename: David
authors.initials: D
authors.lastname: McKay
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Essafi
authors.forename: Lionel
authors.initials: L
authors.lastname: Perrin
authors.forename: Laurent
authors.initials: L
authors.lastname: Maron