X-ray characterization, spectroscopic, DFT calculations and Hirshfeld surface analysis of two 3-D supramolecular mononuclear zinc(II) and trinuclear copper(II) complexes

Abstract

Two three-dimensional mononuclear zinc(II) and trinuclear copper(II) complexes, [Zn(L2)2]·2CH3OH (1) and [Cu(L2)]3·CH3OH (2) (HL2 = 1-(2-{[(E)-3-bromo-5-chloro-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), were synthesized via complexation of metal salts with based ligand HL1 (2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-methyl-1,2-dihydroquinazoline 3-oxide, H is the deprotonatable hydrogen) originally. FT-IR, UV–Vis and fluorescence spectroscopic data of both complexes were compared with the ligand HL1. Both complexes were characterized by X-ray single-crystal diffraction and reveal that 1 has 2:1 whereas 2 has 1:1 ligand-to-metal ratio. In the crystal structures, both complexes form an infinite 1-D chain-like and 2-D, 3-D supramolecular frameworks. Moreover, antimicrobial activity of 2 was also studied. Density functional theory (DFT) calculations were carried out to ascertain the optimum geometry structure of two complexes, is devoted to the analysis of the interesting supramolecular assemblies in the solid state of the structures. In addition, the noncovalent interactions among complexes have been also analyzed using Hirshfeld surface analysis.