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Experimental Approach, Computational DFT Investigation and a Biological Activity in the Study of an Organic Heterocyclic Compound by Tribak Z in Archives of Organic and Inorganic Chemical Sciences in Lupine Publishers

The title compound TZ1 was synthesized by N-alkylation reaction, and its structure was confirmed by 1H NMR, 13C NMR and IR, it was screened for their in vitro antibacterial activity by the agar well diffusion method against four bacteria, Gram-positive (Bacillus cereus, Staphylococcus aureus) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa). The molecule was studied with the density functional theory (DFT) at B3LYP/6–31G (d,p) level in order to determine the relationship between the molecular structure and the antibacterial inhibition behavior. The molecular geometry, frontier molecular orbitals and Mulliken atomic charge of the compound are investigated to get a better insight of the molecular properties. The molecular electrostatic potential (MEP) for a compound was determined to check their electrophilic or nucleophilic reactivity. The theoretical parameters offer significant assistance to understand the antibacterial inhibition mechanism indicated by the molecule and are in full agreement with the experimental results.

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