Magnetic exchange interaction in triply bridged dinickel(II) complexes

We investigated the magnetic properties of a series of dinickel(II) complexes with hexaaza-dithiophenolate ligand [(L)Ni2(μ-L′)]n+ bridged by L ′ = N 3 - , BH 4 - , NO 2 - , acetato, benzoato and pyridazine using density functional theory calculations. We show that the experimental observed behavior can be understood with help of the Hay–Thibeault–Hoffmann model, where ferromagnetic coupling is related to the degeneracy of the magnetic orbitals. Further, we calculate the magnetic anisotropy parameters including spin–orbit coupling effects in a perturbative way.