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

Publication date: Available online 22 August 2019Source: Journal of Molecular StructureAuthor(s): Vladimir V. Lukov, Arshak A. Tsaturyan, Yulia P. Tupolova, Ilia V. Pankov, Leonid D. Popov, Nikolay N. Efimov, Konstantin B. Gishko, Vera A. Chetverikova, Igor N. ShcherbakovAbstractThe 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-dimethylpyrimidinehydrazone)-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.Graphical abstract
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research