THEORETICAL APPROCH OF THE LIGAND COORDINATION IN Ln(tBuNC(CH3)NtBu)3 Ln = Y, La, Lu

Authors

  • S. Bouchekioua University Hamma Lakhdar El-Oued, 39000 El-Oued
  • N. Ouddai Laboratoire de Chimie des Matériaux et des Vivants : Activité et Réactivité, Faculté des Sciences de la Matière, Université Batna 1

DOI:

https://doi.org/10.4314/jfas.v10i3.31

Keywords:

DFT, lanthanides, amidinates, torsion angle, BDE.

Abstract

The theoretical study carried by the quantum DFT method on the coordination mode of ligand amidinate to lanthanide in the series Ln(tBuNC(CH3)NtBu)3 where Ln = Y, La, and Lu, showed interesting results. A distorted trigonal prismatic structure (θ = 30°) is obtained. The lanthanide-amidinate bond has a covalent contribution (20%), confirmed by the presence of molecular orbitals metal and nitrogen character.These two results with those found in previous works; gave a correlation between the covalent percentage of the bond and the geometric distortion θ.The quantum descriptors of the conceptual DFT describe the compounds studied as weak electrophiles (μ = 0.9eV).From our theoretical analysis emerge a good candidate for heterogeneous catalysis.

Author Biographies

S. Bouchekioua, University Hamma Lakhdar El-Oued, 39000 El-Oued

faculty of exact sciences, department chemistry

N. Ouddai, Laboratoire de Chimie des Matériaux et des Vivants : Activité et Réactivité, Faculté des Sciences de la Matière, Université Batna 1

Faculty science of matter, department chemistry

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Published

2018-09-01

Issue

Vol. 10 No. 3 (2018)

Section

Research Articles

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