DFT Modelling of the Magnetic Coupling in a Di‐ and in a Trinuclear Robson‐Type Complexes of CuII |
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Authors: | Pierre Labéguerie Marie‐Madeleine Rohmer Marc Bénard |
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Affiliation: | Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177, CNRS‐ULP, Strasbourg, France |
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Abstract: | DFT/B3LYP calculations are able to reproduce the magnetic behaviour of dinuclear complexes of CuII within the framework of the Heisenberg Hamiltonian. The trinuclear complexes recently characterized by Glaser et al from trinucleating Robson‐type ligands provide an opportunity to extend the application of the broken symmetry formalism to a nonsymmetric CuIICuIICuII framework. At variance with the tentative fit deduced from experiment, the calculations suggest that the coupling along the three magnetic centers could be weak. |
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Keywords: | DFT calculations Magnetism Heisenberg Hamiltonian CuII complexes Robson‐type ligands |
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