STRUCTURE OF THE ADUCT WITH TERT-BUTYLACETOAСETATE OF THE AQUA COMPLEX OF BIS(TERT-BUTYLACETOACETATO)NICKEL(II)

• Datum: 2025
• Hauptverfasser: Koval, Ludmila, Dyakonenko, Viktoriya, Shtokvysh, Olherd
• Format: Artikel
• Sprache: English
• Veröffentlicht: V.I.Vernadsky Institute of General and Inorganic Chemistry 2025
• Online Zugang: https://ucj.org.ua/index.php/journal/article/view/706
• Назва журналу: Ukrainian Chemistry Journal

A new compound, an adduct of the aqua complex of bis(tert-butylacetoacetato)Ni(II) with the starting β-ketoester, was synthesized and characterized by X-ray analysis. According to structural data, the crystal system is triclinic, space group P1–, a = 10.0383(12) Å, b = 11.3490(10) Å, c = 13.5420(15) Å, α = 87.323(7)º, β = 78.609(8)°, γ = 87,412(7)º. The molecular structure corresponds to the formula [Ni2(C8H13O3)4(H2O)2.2C8H14O3]. In the crystal, the nickel binuclear complex is in the form of a co-crystal with tert-butylacetoacetate with a ratio of 1:2. The coordination polyhedra of Ni atoms are distorted octahedra formed by six oxygen atoms. The tert-butylacetoacetate ligands coordinate to the metal atom in different ways. The oxygen atoms of one ligand occupy both equatorial and axial positions in the coordination sphere of Ni. The oxygen atoms of the second ligand occupy exclusively equatorial positions, with one of them additionally coordinating the symmetric metal atom of the binuclear complex. The coordination sphere is completed by an oxygen atom from an axially coordinated water molecule and the symmetric oxygen atom of the third of the four ligands. The crystal packing is characterized as a three-dimensional network, with the molecules of the metallochelate and tert-butylacetoacetate in the crystals linked by intermolecular hydrogen bonds. In the crystal, voids with a volume of 64.57 ų are observed between the molecules, accounting for 4% of the unit cell volume. The compound was also characterized by IR-spectroscopy. The IR spectrum exhibits characteristic absorption bands corresponding to the stretching vibrations of C=O and C=C bonds conjugated within the chelate ring (cm⁻¹):