Determination of structures of Cu(II) and Ni(II) complexes based on 4-methyl-2,6-bis{[2-(4,6-dimethylpyrimidin-2-yl)-hydrazono]methyl}phenol by combine experimental and theoretical approaches

The presented article is the continuation of our study devoted to revelation of magneto-structural correlations for binuclear complexes based on 2,6-diformyl-4-methyl-phenol [Mendeleev Communications 29(1) (2019) 43–46]. The main peculiarity of research is the combined approach including complimentary usage of both experimental methods and quantum-chemical modeling. The novel binuclear complexes [Cu2Н2L(μ-OCH3)](NO3)2 and [Ni2L(μ-OCH3)·4CH3OH], where Н3L – bis(4,6-dimethylpyrimidinуlhydrazone)-2,6-diformyl-4-methylphenol based on copper(II) nitrate and nickel(II) acetate have been synthesized and studied by IR and electronic spectroscopy, conductivity measurements, TGA and magnetochemical measurements as well as quantum-chemical calculations. The binuclear Cu(II) complex revealed rather strong antiferromagnetic exchange interaction (2J = −410 cm-1), the experimental exchange parameter correlates well with DFT-BS calculated one (2Jcalc = −415.7 cm-1). The Ni(II) complex possesses pseudo octahedral structure of coordination unit due to axially coordinated water molecules.