Browsing by Author "Yves Saillard, Jean"

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    Bonding Analysis of Square-Antiprismatic and Fused Square-Antiprismatic Copper(I)-Selenium Clusters
    (Journal of Cluster Science, 2004) Zouchoune, Bachir; Fransois Halet, Jean; Yves Saillard, Jean
    The electronic structure of the Cu2(4n+2)Se4n+2(PH3)8 (n = 1–4) D4h series of model clusters has been analyzed by means of density functional theory calculations. The fused square antiprismatic structure of the metal framework is found to be always preferred over the fused cuboctahedral one because it reinforces the Cu-P bonds. Thus, the presence of the terminal phosphine ligands tends to strengthen the Cu…Cu (d10… d10) bonding by mixing bonding combinations of the vacant Cu 4s and 4p orbitals into the occupied 3d combinations. The calculations indicate that the compounds corresponding to n = 3 and 4 should be easily two-electron-reduced, leading to stable dianionic specie
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    Electronic structure of bis-azepine transition-metal complexes
    (ELSEVIER, 2010) Farah, Sara; Bouchakri, Naïma; Yves Saillard, Jean
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    On the Electronic Structure of Distorted Cubic Rhodium Cluster Complexes Containing Bridging Germanium or Phosphorus Ligands
    (Springer Science-Business Media, 2007) Zouchoune, Bachir; Yves Saillard, Jean; Francois Halet, Jean
    DFT calculations show that the optimal metal valence electron (MVE) count of omnicapped cubic rhodium clusters containing more than eight terminal ligands, is 114. For such a count, a closed-shell configuration is computed with a substantial HOMO-LUMO gap. The presence of more than eight terminal ligands in the clusters favors highly distorted cubic architectures with capping ligands asymmetrically bound to the distorted metallic square faces. Removal of terminal ligands leads to the replacement of bonding M–L electron pairs by nonbonding electron pairs localized on the metal atoms, giving rise to unchanged MVE count