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Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis

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Abstract

A topological analysis based on density functional electronic and spin densities of the bonding characteristics in a series of Fe, Ru, Os, Tc and Rh dimers and trimers bridged, respectively, by μ-1,8-naphthyridine (nap) and μ-2,2′-dipyridylamine (dpa) is presented. By this simple qualitative analysis, we were able to determine the electronic ground state and correlated bonding order for a number of complexes potentially involved in extended metal atom chains (EMAC). Furthermore, we showed in the Ru dimer that it was possible to control the spin state simply by changing the bonded counter-anion.

Electron localization analysis of the bonding properties in [M2(nap)4Cl2]2+ and [M3(dpa)4(Cl2] complexes

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Acknowledgments

The authors thank Marc Bénard and Marie-Madeleine Rohmer for having inspired this work. The quantum chemical calculations were performed on the computer nodes of the LCQS, Strasbourg, and we thank the computer facilities of the High Performance Computing (HPC) regional center of University of Strasbourg

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Authors and Affiliations

  1. Department of Chemistry, University of Strasbourg, 1 rue Blaise Pascal, Strasbourg, 67070, France

    Benjamin Schweitzer, Chantal Daniel & Christophe Gourlaouen

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  1. Benjamin Schweitzer
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  2. Chantal Daniel
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  3. Christophe Gourlaouen
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Corresponding author

Correspondence to Chantal Daniel.

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This paper belongs to Topical Collection Festschrift in Honor of Henry Chermette

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Schweitzer, B., Daniel, C. & Gourlaouen, C. Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis. J Mol Model 23, 163 (2017). https://doi.org/10.1007/s00894-017-3321-0

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  • DOI: https://doi.org/10.1007/s00894-017-3321-0

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