Synthesis, characterization, Hirshfeld surface analysis and DFT study of a new ionic Co(II) complex with 2,4,6-tris(2-pyridyl)-1,3,5-triazine

A new complex compound [Co(tptz)Cl(H2O)2]Cl.5.5H2O where tptz is 2,4,6-tris(2-pyridyl)-1,3,5-triazine has been synthesized in ethanol solution and crystallized by diffusion of ether into ethanol solution of the complex and characterized by X-ray crystallography, spectroscopic methods and elemental analyses. The compound crystallizes in the monoclinic space group I2/a (0.33 mm x 0.25 mm x 0.20 mm) with lattice parameters: a = 14.160(3), b = 14.874(3), c = 24.806(8) A, alpha = 90, beta = 100.66(3), gamma = 90 degrees, V = 5134(2) A3 and Z = 4. The Co(II) central ion is in a slightly distorted octahedral coordination geome-try formed by three nitrogen atoms of 2,4,6-tris(2-pyridyl)-1,3,5-triazine (tptz) ligand, two oxygen atoms of coordinated water molecules and a chloride ion complete the coordination sphere of the Co(II) cation. The O-H...Cl, O-H...O and O-H...N hydrogen bonds, together with the above mentioned pi-pi stacking in-teractions stabilize the entire network comprising complex and non-coordinated water molecules. Inter-molecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived. The vibrational absorption bands were identified by infrared spectroscopy. (c) 2022 Elsevier B.V. All rights reserved.