Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex

Abstract A novel phenoxo-bridged zinc complex, [Zn2(L)µ(O-O)2H2OCl2] [L= deprotonated salen ligand, 2,2′-((1E,1′E)-((2,2-dimethylpropane-1,3-diyl)bis(azaneylylidene))bis(methaneylylidene))diphenol), was reported. The title complex was characterized by elemental analyses, single crystal X-ray crystallography, spectroscopic studies, and thermogravimetric analysis. The X-ray structure analysis reveals the coordination of Zn1 atom to two imine nitrogen atoms, two phenolic oxygen atoms, and the oxygen atom of aqua ligand, giving it a distorted square pyramidal geometry, whereas the Zn2 atom is bonded to the same phenoxide anions, and two chloride ions, resulting in a distorted tetrahedral geometry. In addition, TD-DFT and NBO analyses were investigated to obtain bonding information insights into the structure. Furthermore, Hirshfeld surface analysis was used to determine various intermolecular interactions in the complex. Furthermore, a docking analysis was performed on the B-DNA [sequence d (CGCGAATTCGCG)2dodecamer] (PDB ID:1BNA) using the AutoDockvina (scripps) software package. The fluorescence property of the title complex was also carried out, and revealed it to be excellent photoluminescent material.