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

doi:10.1021/acs.organomet.0c00681

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 journal › Article › peer-review

15 Citations (Scopus)

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 language	English
Pages (from-to)	346-357
Number of pages	12
Journal	Organometallics
Volume	40
Issue number	3
DOIs	https://doi.org/10.1021/acs.organomet.0c00681
Publication status	Published - 8 Feb 2021

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10.1021/acs.organomet.0c00681Licence: CC BY

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Gückel, S., Safari, P., Bagher Hosseini Ghazvini, S. M., Hall, M. R., Gluyas, J. B. G., Kaupp, M., & Low, P. J. (2021). 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). Organometallics, 40(3), 346-357. https://doi.org/10.1021/acs.organomet.0c00681

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title = "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)",

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]+. ",

author = "Simon G{\"u}ckel and Parvin Safari and {Bagher Hosseini Ghazvini}, {Seyed Mohammad} and Hall, {Michael R.} and Gluyas, {Josef B.G.} and Martin Kaupp and Low, {Paul J.}",

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Gückel, S, Safari, P, Bagher Hosseini Ghazvini, SM, Hall, MR, Gluyas, JBG, Kaupp, M & Low, PJ 2021, '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)', Organometallics, vol. 40, no. 3, pp. 346-357. https://doi.org/10.1021/acs.organomet.0c00681

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). / Gückel, Simon; Safari, Parvin; Bagher Hosseini Ghazvini, Seyed Mohammad et al.
In: Organometallics, Vol. 40, No. 3, 08.02.2021, p. 346-357.

Research output: Contribution to journal › Article › peer-review

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AU - Gückel, Simon

AU - Safari, Parvin

AU - Bagher Hosseini Ghazvini, Seyed Mohammad

AU - Hall, Michael R.

AU - Gluyas, Josef B.G.

AU - Kaupp, Martin

AU - Low, Paul J.

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AB - 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]+.

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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)

Abstract

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A radical approach to the design of components for molecular electronics

Studies of Electronic Structures and Electron Transfer in Bi- and Multi-metallic Complexes

Synthesis and Reactivity of Carbon-Rich Metallacumulene Complexes

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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)

Abstract

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Other files and links

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Projects

A radical approach to the design of components for molecular electronics

Research output

Studies of Electronic Structures and Electron Transfer in Bi- and Multi-metallic Complexes

Synthesis and Reactivity of Carbon-Rich Metallacumulene Complexes

Cite this

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)