Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2,6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis- bacterial pathogens study

Abstract

2,6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT through experimental and computation using various solvents used in solvation analysis investigation. FT-IR studies are used to identify the various functional groups, which are then compared with simulated spectra. The estimated vibrational wavenumbers were scaled using a suitable scaling factor after the optimized geometrical parameters were determined. The plotted FT-IR, FT-Raman; and UV–vis spectra are correlated with experimental calculations. Measured and computed spectra are found to be quite similar. NBO (Natural Bond Analysis) research explains how charges transferred occur in a molecule. NBO analysis indicates that the greatest second-order perturbation energy E(2) = 25.77 kcal/mol is associated with electron delocalization from the donor π (C13-C15) to π* (O4-C17) acceptor interaction. Local reactivity descriptor stipulates the molecule's reactive areas. The stability, hardness, and softness are studied by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). FMO (Frontier Molecular Orbital) divulge kinetic stabilization and reactivity of DCIP (2,6 Dichloroindophenol sodium salt). Reactive descriptors and molecular reactivity of DCIP were significantly changed by the solvents. The material under analysis has outstanding NLO (Non-linear Optical) properties. ELF (Electron Localization Function), LOL (Localised Orbital Locator) and RDG (Reduced Density Gradient) were performed and reported. Molecular docking is used to investigate specific biological data of DCIP. Two bacterial targets interact with a protein ligand. Whereas to ascertain the biological properties drug-likeness and ADMET were utilised. The outcome of the ADMET experiments showed that the structure under investigation possesses antibacterial properties. To test the substance's effectiveness against various bacterial strains, antibacterial tests were carried out.