Abstract: The geometry optimization, frequency and NBO orbit analysis of benzoyl acetone were performed using Gaussian98 package with density functional methods at the B3LYP/6-31G group level. According to the front molecular orbit energy, atom net charge et al, the two oxygen atoms of β-diketone were deduced as the main reactivity atoms of the compound and the infrared spectra was identified by the application of frequency analysis results. The copper and zinc complexes of benzoyl acetone were synthesized and characterized by IR and UV, the possible reactivity atoms was deduced which is agree with the results of quantitative calculation. The antibacterial activity test of the complexes at different concentrations against Escherichia coli and Bacillus subtilis were performed using disc diffusion method. The results indicate that copper complex possesses better antibacterial activity than the referencing Amoxicillin.

Key words: benzoyl acetone, reactivity atom prediction, synthesis and characterization, antibacterial activity