Theoretical investigation of ytterbium trichelates compounds | Zendy

Lakehal Salima | Zendy; Ouddai Nadia | Zendy; Hannachi Douniazed | Zendy; Bououdina Mohmed | Zendy

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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.

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