Abstract
Multiconfigurational perturbation theory (CASPT2) and difference dedicated configuration interaction are applied to study the ferromagnetic coupling in oxalato-bridged Cr(III)Cu(II) molecular species, where the external ligands of the Cr(salen)C2O4Cu(acpy) complex, with salen=N,N′-ethylenebis(salicylideneaminate) and acpy=N-acetylacetonylidene-N-(2-pyridylethyl)aminate, are modeled by simple H2O or NH3 groups. The results show little dependence on the external ligand modeling. The experimental coupling is very well reproduced at both calculation levels when the model nearly reproduces the experimental geometrical structure. CASPT2 calculations on an oxalato-bridged Cr(III)Ni(II) model of Cr(salen)C2O4Ni(taea)BPh4, where taea=tris(2-aminoethyl)amine, are also in good agreement with experiment.
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