THEORETICAL APPROCH OF THE LIGAND COORDINATION IN Ln(tBuNC(CH3)NtBu)3 Ln = Y, La, Lu
Keywords:DFT, lanthanides, amidinates, torsion angle, BDE.
AbstractThe 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 (Î¸ = 30Â°) 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 Î¸.The quantum descriptors of the conceptual DFT describe the compounds studied as weak electrophiles (Î¼ = 0.9eV).From our theoretical analysis emerge a good candidate for heterogeneous catalysis.
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