Theoretical investigation of ytterbium trichelates compounds |
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| Authors: | Salima Lakehal Nadia Ouddai Douniazed Hannachi Mohmed Bououdina |
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| Institution: | 1. Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University Hadj Lakhdar, Batna 05000, Algeria;2. Nanotechnology Centre, University of Bahrain, PO Box 32038, Kingdom of Bahrain;3. 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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| Keywords: | ytterbium density functional theory bidentate ligands |
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