SCHEDULED MAINTENANCE
Theoretical study on the magneto-structural correlation in imidazolate-bridged Cu(ii) binuclear complexes
Abstract
A theoretical study on the magneto-structural correlation in binuclear Cu(II) complexes bridged by the imidazolate anion has been performed using the broken-symmetry approach with the framework of density functional theory (DFT). The calculated results show that the variational trends of the magnetic coupling constant J with geometrical parameters are different for two models. The magnetic coupling constant J mainly depends on the Cu–N–C(im) bond angle ϕ and is insensitive to the variation of the Cu–N(im) distance and the dihedral angle α between the bridged imidazolate ring and copper coordination planes. The dependence of J on the angle ϕ in the two models shows that the J values are equal when the Cu–N–C(im) angle ϕ ≈ 128°.
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