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 [Cu2H2L(mu-OCH3)](NO3)(2) and [Ni2L(mu-OCH3)center dot 4CH(3)OH], where H3L - bis(4,6-dimethylpyrimidinylhydrazone)-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 (2J(calc) = -415.7 cm(-1)). The Ni(II) complex possesses pseudo octahedral structure of coordination unit due to axially coordinated water molecules. (C) 2019 Elsevier B.V. All rights reserved.