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In the title compound [Ni(C7H5O2Br)2(H2O)2]H2O, the Ni atom adopts distorted octahedral geometry in which the bidentate ligand acts as O,O' donor defining an equatorial plane and water molecules occupy the axial positions. It is a mononuclear compound. This compound is crystallized on the monoclinic system, space group P21/c with the unit cell parameters a = 18.4561(8) Å, b = 7.3442(4) Å, c = 14.5786(8)Å, α= 90°, β= 109.057°, γ = 90° and Z = 4. The two hydroxyl groups are deprotonated and oxygen anions get coordinated with nickel. The supramolecularself-assembly of the complex is also stabilized by weak non-covalent interactions in the crystal packing, which is further quantified by using Hirshfeld surface analysis. The molecular architecture of the complex is examined by quantum chemical calculations using DFT and is compared with crystalline structure of the same. The electronic excitation energies of the complex have been simulated at TD-DFT level and are evaluated with experimental electronic spectrum. [ABSTRACT FROM AUTHOR]

New Schiff base ligand and its chelates of cobalt, nickel and copper derived from sulfamerazine and 5- bromo-2-hydroxy benzaldehyde have been synthesised. Microanalytical data, molar conductance and magnetic susceptibility values have been obtained and IR, 1H NMR, 13C NMR, UV-Visible, CV and EPR spectral studies have been carried out to suggest the tentative structure for the complexes. The antibacterial activities of the ligand and its metal complexes were also evaluated and some of them were found to show promising activity. [ABSTRACT FROM AUTHOR]