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Theoretical investigation of ytterbium trichelates compounds
Author(s) -
Lakehal Salima,
Ouddai Nadia,
Hannachi Douniazed,
Bououdina Mohmed
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24339
Subject(s) - ytterbium , trifluoromethanesulfonate , chemistry , density functional theory , denticity , ionic bonding , molecule , crystallography , computational chemistry , materials science , ion , crystal structure , organic chemistry , catalysis , optoelectronics , doping
Theoretical studies on ytterbium trichelates, Yb(L) 3 (L = trifluoromethanesulfonate (OTF), perchlorate (ClO 4 ), 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) 3 complex reveals the higher acidity. © 2012 Wiley Periodicals, Inc.