Zinc(ii) complex of (z)-4-((4-nitrophenyl)amino)pent-3-en-2-one, a potential antimicrobial agent: Synthesis, characterization, antimicrobial screening, dft calculation and docking study

Abstract

Herein, the synthesis and characterizations of (Z)-4-((4-nitrophenyl)amino)pent-3-en-2-one (HL) ligand and its Zn(II) complex are reported. The compounds were characterized using elemental and thermogravimetric (TGA) analysis, electrochemical studies, FTIR, UV-Vis, 1H and 13C{H}NMR, HRMS, and PXRD techniques. Antimicrobial activity was screened on some Gram-positive and Gram-negative bacteria. DFT predictions were achieved using B3LYP, ωB97XD and M06-2X functional with 6-31+G(d, p) and LANL2DZ basis sets for nonmetallic and metallic atoms, respectively.