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

Ludovic Castro, Christos E. Kefalidis, David McKay, Stéphanie Essafi, Lionel Perrin, Laurent Maron

Research output: Contribution to journalArticle

16 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)12124-12134
Number of pages11
JournalDalton Transactions
Volume43
Issue number32
DOIs
Publication statusPublished - 28 Aug 2014

ASJC Scopus subject areas

  • Inorganic Chemistry

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