Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
Keškić, Tanja ...
Two binuclear double end-on azido bridged Ni(II) complexes, ▫${\rm [Ni_2\mathbf{L}_2(\mu -_{1,1}-N_3)_2(N_3)_2] \cdot 2H_2O}$▫ (▫$\mathbf{1a}$▫), and ▫${\rm [Ni_2\mathbf{L}_2(\mu ...-_{1,1}-N_3)_2(N_3)_2] \cdot 4H_2O}$▫ (▫$\mathbf{1b}$▫) having the same inner sphere, where ▫$\mathbf{L}=((E)-N,N,N$▫-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable-temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of ▫$\mathbf{1a}$▫ and ▫$\mathbf{1b}$▫ is explained by DFT based energy decomposition analysis.
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