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Article Dans Une Revue ChemPhysChem Année : 2017

Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes

Résumé

The equilibrium between the radical phenanthroline complex Cp*2 Sm(phen) and the coupling product (Cp*2 Sm(phen))2 has been investigated based on quantum chemistry calculations. Topological analyses pointed out that the C-C bond created has a partial covalent character, explaining why both the monomeric and the dimeric forms exist in equilibrium. A large variety of density functionals have been tested to reproduce experimental thermodynamic data for this equilibrium. Finally, the PBE0-D3 and M06-2X functionals lead to a good evaluation of the energies and enable a correct description of the ligand to metal charge transfer, both in the 4f and 5d metal orbitals.

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hal-01999557 , version 1 (30-01-2019)

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Arnaud Jaoul, Grégory Nocton, Carine Clavaguera. Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes. ChemPhysChem, 2017, 18 (19), pp.2688-2696. ⟨10.1002/cphc.201700629⟩. ⟨hal-01999557⟩
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