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

A novel phenoxo-bridged zinc complex, [Zn-2(L)mu(O-O)(2)H2OCl2] [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 Zn-1 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 Zn-2 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)(2)dodecamer] (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. (C) 2021 Elsevier B.V. All rights reserved.