Abstract
A density functional study of the exchange coupling in two complexes with cubane structure is presented. One of them can be considered as a pair of binuclear hydroxo-bridged Cu(II) complexes and the second one is an alkoxo-bridged distorted cubane with S 4 symmetry. In the former complex, the ferromagnetic coupling is due to the nature of the hydroxo bridges, whereas in the latter the distortion of the Cu 4O 4 core induces ferromagnetic couplings despite the usual antiferromagnetic behavior expected for the alkoxo bridges.
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