Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative

Infrared, ultraviolet, fluorescence, and NMR spectroscopy were used to characterize the synthesiszd Schiff base. Theoretically, this work is investigated with the DFT/B3LYP/cc-pVDZ. The DFT was applied in order determine the size, shape, and structure of the molecule. The Multiwfn-3.8 was used for topological studies, like ELF, LOL, ALIE, and RDG (non-covalent interaction). The TD-SCF method was used for theoretical UV-Visible spectral analysis. Two different peaks are presented in fluorescence spectra such as 498 nm and 646 nm. The HOMOLUMO, MEP, MPA, NPA, NBO and NLO were all calculated with the same basis set level. The NBO analysis identify the inter and intra molecular bond properties. The Swiss ADMET online toll used for titled compound pharmacological properties. Antimicrobial activity shows titled compound moderate activity, when compared to standard. In docking study, the titled compound has highest binding affinity score.