Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes [Cp*(dppe)M}{μ-(CC)3}{M(dppe)Cp*}]+(M = Fe, Ru)

Simon Gückel, Parvin Safari, Seyed Mohammad Bagher Hosseini Ghazvini, Michael R. Hall, Josef B.G. Gluyas, Martin Kaupp, Paul J. Low

Research output: Contribution to journalArticle

Abstract

The spectroelectrochemically generated infrared (IR) and near-infrared spectra of the homo-bimetallic, hexa-1,3,5-triyn-1,6-diyl-bridged complex cations [{Cp∗(dppe)M}(μ-CCCCCC){M(dppe)Cp∗}]+ (M = Fe, [1]+ Ru, [2]+) have been analyzed using density functional theory calculations based on global (BLYP35) and local (LH20t) hybrid functionals. The differences in the number of IR active ν(CCCCCC) modes in these complexes are attributed to the distinct electronic localization of the Fe(II)-Fe(III) mixed-valence cation [1]+ on the IR timescale, as opposed to the delocalized electronic character of [2]+.

Original languageEnglish
Pages (from-to)346-357
Number of pages12
JournalOrganometallics
Volume40
Issue number3
DOIs
Publication statusPublished - 8 Feb 2021

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