Synthesis, crystal structure, DFT calculations, Hirshfeld surfaces, and antibacterial activities of schiff base based on imidazole

Abstract A new Schiff base 2 was synthesized by condensation of 2-Hydroxy-5-(p-tolyldiazenyl)benzaldehyde and N(-3-aminopropyl)imidazole, and characterized by IR, 1 H NMR, 13 C NMR, mass spectroscopy and elemental analysis. Crystal structure of 2 has been determined by X-ray diffraction analysis. The structural parameters and electronic absorption properties of 2 were also studied using Density Functional Theory (DFT), and Time Dependant Density Functional Theory (TD-DFT). Computations were performed at DFT/B3LYP/6-31G(d), DFT/CAMB3LYP/6-31G(d) and DFT/MPW1PW91/6-31G(d) levels of theory. The calculation results of the structural parameters and electronic absorption properties for compound 2 are presented and compared with the X-ray analysis result and UV–visible spectrum. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. The schiff base 2 was assessed for its in vitro antibacterial activities against four pathogenic strains: Staphylococcus aureus , Pseudomonas putida , Klebsiella pneumoniae and Escherichia coli .