Experimental and Theoretical Investigation into the Design of Nickel(II) Copper(II), and Zinc(II) Complexes Substituted with Pyrazole Ligand

Abstract

A novel series of metal complexes of 3d elements of the type, [MLCl2] [M = Ni(II), Cu(II) & Zn(II), L = ligand] produced from an ampyrone-based ligand was discussed. A thorough investigation was carried out using elemental analyses, LC-MS, FT-IR, 1H- & C-13 NMR, and thermogravimetric analysis for the ligand and its complexes. The ligand was additionally characterized through single crystal X-ray crystallography, revealing a monoclinic system with the C2/c space group, featuring dimensions a = 17.8776(12) angstrom, b = 6.8982(6) angstrom, c = 29.862(2) angstrom, beta = 101.170(5)degrees. Hirshfeld surface analysis was employed to unveil various intermolecular interactions in the ligand. Additionally, theoretical investigations were conducted to have a better understanding of the structures. Moreover, the antimicrobial efficacy of all investigated compounds was assessed.