Supramolecular self assembly in [Cu(ethanolamine)2(4-chloro-3-nitrobenzoate)2]: Synthesis, structural Characterization, theoretical Investigations, in-vitro and in-silico- antibacterial analyses

Owing to the biological importance of copper(II) coordination complexes, herein, a new mononuclear complex, [Cu(Eta)₂(CNBz)₂], where CNBz = 4-chloro-3-nitrobenzoate, Eta = ethanolamine, was isolated using an appropriate stoichiometric ratio of reactants under ambient reaction conditions. The newly synthesized complex was substantiated by applying various analytical methods such as elemental analysis, and FT-IR. The complex crystallized in monoclinic crystal system with P2₁/n space group. Single X-ray crystal structure elucidation delineate the formation of layer by layer fashion of complex molecules which was further stabilized by multitude of non-covalent ineteractions especially hydrogen bonding. The quantitative estimation of these interactions was carried out using Hirshfeld surface analysis and theoretical calculations. The potential antibacterial activity of the complex was demonstrated by in-vitro and in-silico antibacterial experiments. The attained significant results delineate the crucial role of various functionalities in the complex in rendering interactions with various amino acid units in the protein thereby influencing the biological activities. In nutshell, coordination complexes, when ligands employed were endowed with various donor and acceptor functional groups will influence the lattice stabilization as well as biological efficacy of such complexes.