Synthesis, crystal structure, DNA studies, DFT calculation and luminescence properties of a new one dimensional copper(II) compound with 4,4′- trimethylenedipyridine and 2,2′-bipyridine

In the present work, a new ID polymeric Copper(II) coordination compound {[Cu(bpy)(tridipy)(NO₃)H₂O]·NO₃}_n has been synthesized using a bpy = 2,2′-bipyridine, tridipy = 4,4′- Trimethylenedipyridine) and it has been structurally characterized by elemental analysis, infrared (IR) spectroscopy, electronic paramagnetic resonance (EPR), ultraviolet-visible (UV-vis) spectroscopy and X-ray crystallography. The compound was crystallized in a monoclinic system with space group P 21/n, a = 16.1662(8) Å, b = 16.2604(8) Å, c = 19.1248(9) Å, α = 90°, β = 104.342(2) ° and γ = 90°. Single crystal X-ray structural characterization has revealed the distorted octahedral geometry of the metallic centers and a zipper like polymer structure. The geometry optimization of the title compound was carried using Density Functional Theory. Quantum theory of atoms in molecules (QTAIM) approach was applied to study the nature of interactions between the ligand and metal ion in the studied compound. By using UV-Vis absorption, fluorescence spectroscopy, and cyclic voltammetric techniques, the binding studies of Copper(II) compound with calf thymus DNA (CT-DNA) were investigated. Additionally, the method of gel electrophoresis was used to examine the cleavage of pBR322 DNA by coordination compound.