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

Abstract

• [Co(tptz) Cl(H 2 O) 2 ]Cl. 5.5 H 2 O where tptz is 2,4,6-tris(2-pyridyl)-1,3,5-triazine has been • synthesized. • Intermolecular interactions were investigated by Hirshfeld surfaces. • Electronic properties such as HOMO and LUMO energies were derived A new complex compound [Co(tptz)Cl(H 2 O) 2 ]Cl.5.5H 2 O 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× 0.25 mm× 0.20 mm) with lattice parameters: a = 14.160(3), b = 14.874(3), c = 24.806(8) Å, α = 90, β = 100.66(3), γ = 90°, V = 5134(2) Å 3 and Z = 4. The Co(II) central ion is in a slightly distorted octahedral coordination geometry 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 π-π stacking interactions stabilize the entire network comprising complex and non-coordinated water molecules. Intermolecular 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. A new ionic cobalt complex [Co(tptz) Cl(H 2 O) 2 ]Cl. 5.5 H 2 O where tptz is 2,4,6-tris(2-pyridyl)-1,3,5-triazine has been synthesized in ethanol solution. DFT study and intermolecular interactions were investigated by Hirshfeld surfaces.