To study their physicochemical and antimicrobial properties, zinc oxide nanoparticles were synthesized using a simple chemical route and 4-dimethylaminobenzaldehyde (4DB) as an organic additive. ZnO nanoparticles were characterized with XRD analysis, which confirmed the presence of a hexagonal wurtzite structure with different crystalline sizes. The SEM morphology of the synthesized nanoparticles confirmed the presence of nanorods in both modifications of ZnO nanoparticles. EDS analysis proved the chemical composition of the synthesized samples via different chemical approaches. In addition, the optical absorption results indicated that the use of 4DB increased the band gap energy of the synthesized nanoparticles. The synthesized Zn8O8 and Zn8O8:4DB clusters were subjected to HOMO–LUMO analysis, and their ionization energy (I), electron affinity (A), global hardness (η), chemical potential (σ), global electrophilicity index (ω), dipole moment (μ), polarizability (αtot), first-order hyperpolarizability (βtot), and other thermodynamic properties were determined. Furthermore, the antimicrobial properties of the ZnO nanoparticles were studied against G+ (S. aureus and B. subtilis) and G− (K. pneumoniae and E. coli) bacteria in a nutrient agar according to guidelines of the Clinical and Laboratory Standards Institute (CLSI).

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