Theoretical investigation of ytterbium trichelates compounds
Article first published online: 12 OCT 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 10, pages 1447–1452, 15 May 2013
How to Cite
Lakehal, S., Ouddai, N., Hannachi, D. and Bououdina, M. (2013), Theoretical investigation of ytterbium trichelates compounds. Int. J. Quantum Chem., 113: 1447–1452. doi: 10.1002/qua.24339
- Issue published online: 2 APR 2013
- Article first published online: 12 OCT 2012
- Manuscript Accepted: 7 SEP 2012
- Manuscript Revised: 6 SEP 2012
- Manuscript Received: 5 JUN 2012
- density functional theory;
- bidentate ligands
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.