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Theoretical investigation of ytterbium trichelates compounds

Authors

  • Salima Lakehal,

    1. Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University Hadj Lakhdar, Batna 05000, Algeria
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  • Nadia Ouddai,

    Corresponding author
    1. Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University Hadj Lakhdar, Batna 05000, Algeria
    • Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University Hadj Lakhdar, Batna 05000, Algeria
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  • Douniazed Hannachi,

    1. Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University Hadj Lakhdar, Batna 05000, Algeria
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  • Mohmed Bououdina

    1. Nanotechnology Centre, University of Bahrain, PO Box 32038, Kingdom of Bahrain
    2. Department of Physics, College of Science, University of Bahrain, PO Box 32038, Kingdom of Bahrain
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Abstract

Theoretical studies on ytterbium trichelates, Yb(L)3(L = trifluoromethanesulfonate (OTF), perchlorate (ClO4), p-toluenesulfonic (TOS), nitrobenzenesulfonic (NBSA), and dodecylsulfate (DOS), are carried out using density functional theory method at the PW91/TZP level, for the first time. All ligands are bidentate and the compounds exhibit a distorted trigonal prismatic structure, with a maximum twist angle obtained for ytterbium p-toluenesulfonic compound Yb(TOS)3. The quantum theory of atoms in molecules (AIM) and energy decomposition analysis reveal the dominant ionic character in ytterbium–oxygen bonding with a little covalent character. According to the Pearson terminology, the Yb(NBSA)3complex reveals the higher acidity. © 2012 Wiley Periodicals, Inc.

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