Proceedings - 29th European Conference on Modelling and Simulation, ECMS 2015.
European Council for Modelling and Simulation.
2015.
С. 682-688
Nine new complexes of d metals with 4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one (HL) were synthesized and isolated in the crystalline state. The crystal and molecular structure of the ligand was determined by X-ray diffraction. The complexation of HL in ethanol solutions was studied, the composition of the complexes was determined spectrophotometrically, and their formation constants were calculated. The electronic structure of HL and metal complexes with the Ni2+ cation was studied by quantum-chemical modeling methods, and their structures were proposed. © 2015 Pleiades Publishing, Ltd.