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
Abstract
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.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- January 2020
- DOI:
- 10.1016/j.molstruc.2019.126952
- Bibcode:
- 2020JMoSt119926952L
- Keywords:
-
- Schiff bases;
- Copper;
- Nickel;
- Binuclear complexes;
- DFT-BS calculation;
- Magnetic exchange interaction