ISSN:
1432-2234
Keywords:
Key words: Lanthanide trihalide molecules – Topological bonding analysis – Electron localization function – Density functional theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. We present a systematic study of the structural and bonding properties of selected lanthanide trihalide molecules, LnX 3 (Ln = La, Gd or Lu, X = F or Cl). A topological analysis of the electron localization function has been carried out, revealing typical ionic bonding properties. The increasing ionic character of the Ln–X bonds through the rare-earth series has been clearly emphasized. Moreover, we have pointed out a strong distortion of the outer core shell of the metal. This singularity induces a typical tetrahedral arrangement of the lanthanide outer core basins, thus favoring a pyramidal equilibrium geometry. On the other hand, this structural effect is counterbalanced by increasing ligand repulsions through the series due to the well-known lanthanide contraction; therefore, these repulsions favor a planar arrangement of the molecular system with the appearance of a new core basin in the outer core shell of the metal.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000112
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