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Issue 32, 2014
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Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes

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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.

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

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Publication details

The article was received on 04 Apr 2014, accepted on 28 May 2014 and first published on 28 May 2014


Article type: Perspective
DOI: 10.1039/C4DT01002G
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2014,43, 12124-12134
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    Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes

    L. Castro, C. E. Kefalidis, D. McKay, S. Essafi, L. Perrin and L. Maron, Dalton Trans., 2014, 43, 12124
    DOI: 10.1039/C4DT01002G

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