Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies

• Published in: Chemical physics impact Vol. 7; p. 100323
• Main Authors: Priya, C. Geetha, Venkatraman, B.R., Sowrirajan, S., Elangovan, N., Arumugam, Natarajan, Almansour, Abdulrahman I., Mahalingam, Sakkarapalayam M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2023; Elsevier
• Subjects: DFT; Fluorescence; Molecular docking; Non-covalent interaction; Solvation study; Fluorescence; DFT; Non-covalent interaction; Solvation study; Molecular docking
• ISSN: 2667-0224; 2667-0224
• DOI: 10.1016/j.chphi.2023.100323

•The compound was synthesized with reaction of 5-bromosalicylaldehyde and ethylenediamine.•Solvation study was done with DLPNO–CCSD(T) coupled cluster using water as the solvent.•The active sites and interaction were determined using molecular electrostatic potential, ELF, LOL, and RDG.•Electronic properties were analysed by UV–Visible spectrum and frontier molecular orbital analysis.•Compound is a good optical material. The Schiff base was synthesized using the m-bromosalicylaldehyde and ethylenediamine in 1:1 mole ratio. Using the infrared, UV, fluorescence and 1H-13CNMR spectral analysis the m-bromosalicylaldehyde derivative structure was confirmed. Using DFT study the compound structure was optimized. Local energy decomposition (LED) analysis calculated binding energy is -9.19 kcal/mol. The molecule 5BRSET is a optical material, its wavelength is 512 nm and 784 nm respectively. We used three different solvents to calculate the non-linear optical, HOMO-LUMO and molecular electrostatic potential studies, when compared to other solvent the water is showed good activity. Using topological analysis we confirms the localization and delocalization electrons from the synthesized compound. The non-covalent interaction study confirms the intermolecular and intermolecular hydrogen bondings. The natural bond orbital analysis calculation showed the interactions between and within the molecule. A docking study was done on the molecule, and the results show that 5BRSET interacts well with the crystal structure of hypothetical protein (PDB ID: 2EA9). The molecule is moderate activity, which is confirmed by antimicrobial activity. [Display omitted]