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Electronic Properties of Poly-Yne Carbon Chains and Derivatives with Transition Metal End-Groups

Abstract : During the last three decades, experimental chemists have forged a plethora of bimetallic molecular wires in which two redox-active metal termini are linked by a carbon-rich bridge. Their extensive redox chemistry with multiple, stepwise, one-electron oxidation processes provide them with some interesting electronic and/or magnetic properties for potential applications. The nature of both the metal end-groups and the carbon bridge has a significant effect on the redox process, which is of paramount importance for the design of these systems. Indeed, examples of mono-oxidized complexes range from weakly coupled mixed-valence species through more strongly coupled systems in which the bridging ligand can be intimately involved in electron transfer processes. Similarly, di-oxidized species can encompass difference in magnetic behavior depending upon not only the nature of the framework of the systems but also the torsion angle between the terminal spin carriers, which allows the inversion of the singlet vs. triplet ground states. Theoretical quantum chemical computations have greatly assisted the development of this field of research. This review illustrates how, in synergy with experiments, computational results can provide additional valuable information on the nature of the localized vs. delocalized electronic communication in the mono-oxidized mixed-valence species, or the magnetic coupling differences and characteristics of the di-oxidized complexes.
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Submitted on : Friday, March 27, 2020 - 10:50:03 AM
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Frederic Gendron, Thomas Groizard, Boris Le Guennic, Jean-Francois Halet. Electronic Properties of Poly-Yne Carbon Chains and Derivatives with Transition Metal End-Groups. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2020, 2020 (8), pp.667-681. ⟨10.1002/ejic.201901112⟩. ⟨hal-02498321⟩

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