Complexes of Hexacoordinated Ni(II) Based on Diacetyl Bis-hetarylhydrazones: Structures and Magnetic Properties.

Mononuclear nickel complexes [NiL1(NCS)2]·2DMSO (I), [NiL1(NCS)2]·DMF (II), and [NiL2(NCS)2]·0.5CH3OH·1.5H2O (III) with the distorted octahedral coordination node, where L1 and L2 are the tetradentate ligand systems derived from the products of the condensation of diacetyl with 2-hydrazinoquinoline and 2-hydrazino-4,6-dimethylpyrimidine, respectively, are synthesized. The structures of the compounds are determined by IR spectroscopy and XRD (CIF files ССDС nos. 2219793 (I), 2142035 (II), and 2219794 (III)). The quantum chemical modeling of the axial parameter of magnetic anisotropy in the zero field (D) is performed for the synthesized compounds in the framework of the SA-CASSCF+NEVPT2 method. The complexes are shown to be characterized by three-axis magnetic anisotropy close to the light magnetization plane with positive D. The axial parameter of magnetic anisotropy (Dexp = 8.79 cm−1) determined by the approximation of the magnetometry data on complex [NiL2(NCS)2]·0.5CH3OH·1.5H2O is consistent with the calculated value (Dcalc = 11.5 cm−1). [ABSTRACT FROM AUTHOR]