A new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activities

Abstract

• Crystal structure of (5-methyl-3-isoxazol-2-yl sulfanilamido)-trichloridozinc (II), (I) . • the crystal structure of (I) exhibits a double layers creating cross tunnels, which are connected together via the intermolecular N-H...O and N-H...Cl hydrogen bonds. • The 3D Hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. • Optimization of the geometric parameters of the studied molecule. • The structural parameters, energies, thermodynamic parameters and the NBO charges are determined. • The thermal behavior of (I) was discussed using TGA which showed the thermal stability. • In vitro antimicrobial activity for (I) is evaluated. A new complex of Zinc (II), with sulfamethoxazole ligand (SMX) has been obtained at room temperature by the reaction of Zinc chloride with sulfamethoxazole in ethanol solution: (5-methyl-3-isoxazol-2-yl sulfanilamido)-trichloridozinc (II), C 10 H 12 N 3 O 3 SZnCl 3 , (I) . Synthesized compound has been fully characterized by single-crystal X-ray diffraction (XRD), FT-IR, UV–visible absorption and NMR spectroscopy techniques and TGA analyses. The XRD analysis suggests that the crystal structure of (I) exhibits a double layers parallel to (100) plane creating cross tunnels, which are connected together via the intermolecular N-H...O and N-H...Cl hydrogen bonds to form a three-dimensional network. The intermolecular interactions were investigated using Hirshfeld surface analysis. The thermal behavior of (I) was also discussed using TGA which indicates that the compound is stable up to 235°C. The DFT calculations have been performed by using the mPW1PW91 basis set at the TZVP level of theory and the calculated results show that the optimized geometry can well reproduce the crystal structure. Microbiological studies of this new complex with emphasis on its possible application as a novel antifungal and antibacterial agent are also performed using the well-diffusion method in DMSO.