Bis(trifuorobenzoylacetonato) copper(II), Cu(tfba)2, was assayed for isomerism, molecular structure, spectroscopic analysis, and complete vibrational assignment using calculated results from Density Functional Theory (DFT), Natural Bond Orbital (NBO), Atoms-In-Molecules (AIM) analysis at the B3LYP level with 6-311G(d) basis set, and experimental results were obtained via observed vibrational and UV–Vis spectra. To investigate the efects of methyl groups substitution by CF3 on the structure and metal–ligand bond strength of the titled molecules, the structure and vibrational spectra of Cu(tfba)2 were compared with those of bis(benzoylacetonato) copper (II), Cu(bzac)2 using the aforementioned calculation and experimental techniques. Additionally, the calculated values were compared to reported X-ray results. The theoretical and experimental spectroscopic results showed no signifcant diference between the Cu–O bond strength of Cu(tfba)2 and Cu(bzac)2. In addition, the results of antibacterial activities show that both complexes could be considered potential antibacterial candidates, but Cu(tfba)2 has slightly more antibacterial activity than Cu(bzac)2. Molecular docking studies also indicate that both complexes interact with DNA spontaneously via a minor groove.

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