Density functional study of magnetostructural correlations in cubane complexes containing the Cu₄O₄core

Abstract

A study of the magnetostructural correlations in polynuclear complexes containing a Cu4O4 cubane structure has been carried out employing theoretical calculations based on Density Functional Theory. We have analyzed independently the magnetic properties of three different families of cubane complexes, classified according to the number of short and long Cu⋯Cu distances as 2 + 4, 4 + 2 or 6 + 0. The results indicate that coupling through four short Cu–O bridges can be from weakly ferromagnetic to strongly antiferromagnetic, while that through two or three short bridges can be from moderately ferromagnetic to weakly antiferromagnetic.