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Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) was synthesized and evaluated using Fourier Transform Infrared (FTIR), 1H and 13C Nuclear Magnetic Resonance (NMR), Ultra-Violet Visible (UV-Vis) spectroscopy, and Single-Crystal X-ray Diffraction (SC-XRD). In addition, theoretical calculations include optimized structure analysis. The (HOMO) high occupied molecular orbital and (LUMO) lowest unoccupied molecular orbital analysis, UV-Vis. parameters with the gas base model, MEP-Molecular Electrostatic Potential, and Non-Linear Optical (NLO) properties were accomplished. All theoretical computations were completed using the DFT/B3LYP functional and the 6-311G++ (d, p) basis set in the ground state. The assignments of estimated infrared vibrational frequencies were accomplished for the first time utilizing the VEDA4 program through the optimized structure, experimental and theoretical data correspond well. In particular, the title compound 4NBASA revealed potent bactericidal activity with maximum of (16.6±1.1mm) at 2.5 µg/mL against Staphlococcus aureus (MTCC 3615) and minimum zone of inhibition of (10.3±0.5mm) on Yersinia enterocolitica (MTCC 840) and also obtained excellent antifungal activity. Further, investigations are warranted to explore their promising NLO properties and other biochemical properties.
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