Crystal structure elucidation, Hirshfeld surface analysis, lattice energy frame work, and molecular docking studies of copper(II) complex of 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethan-1-one in the presence of solvent pyridine as secondary ligand

Abstract

Copper(II) complex of 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethan-1-one has been synthesized and crystallized in solvent pyridine as secondary ligand with monoclinic space group P21/n with set of lattice parameters as a = 14.060(3) Å, b = 12.187(2) Å, c = 15.153(3) Å and β = 91.162(4)° having Z = 4. Molecular geometry around metal is distorted octahedral, and all four oxygen of bidentate ligand co-ordinate to metal forming a square planer configuration along with one nitrogen of each solvent molecule pyridine to complete the octahedral sphere. Crystal packing is governed by various intra–inter molecular, π⋅⋅⋅π, and C-H⋅⋅⋅π interactions. Molecules are linked via C-H⋅⋅⋅X (X = Br) intermolecular hydrogen bond with motif forming 3D architecture, whereas intramolecular forming S(5) graph set motif such as non-covalent interactions provide fundamental role to design supramolecular architectures, either in organic or metal organic complexes. Computational techniques such as Hirshfeld surface analysis, 3D visualization of intermolecular interactions, and molecular docking studies are incorporated to find best binding affinity with receptors, to explore pharmacological activities of complex.