Computational investigation of molecular structure, spectral analysis, PES study and molecular docking studies of 4-(butan-2-ylideneamino) benzenesulfonamide.

• Manuscript reports a new Schiff's base synthesized from sulfanilamide and ethyl-methyl ketone. • Highest dipole moment value observed in water solvent, when compare to gas phase and DMSO. • Lowest bond gap vale observed in water solvent. PES study reported with maximum energy is -1041.90885634 (Hartree). • Detailed vibrational spectral and potential energy distribution analysis reported. • The electronic spectra and MESP performed with gas phase and various solvent phase. The compound 4-(butan-2-ylideneamino)benzenesulfonamide (EMKNI) was subjected to spectroscopic investigations, both experimental and theoretical in nature. The research study was conducted at two distinct levels. The initial stage involved the acquisition of experimental data, including FT-IR, NMR (1H, 13C), absorption (UV) and fluorescence spectral data. The subsequent stage involved the execution of theoretical calculations (UV) at the TD-DFT/WB97XD/cc-pVDZ basis set. The vibrational analysis was done for each vibrational modes using potential energy vibrational analysis (PED). A comparison was made between the theoretical NMR and the corresponding experimental data. In NLO study the water solvent showed highest NLO property, due to solvent effect. The emission study was done and showed two different wavelengths. A TD-DFT was made between water, DMSO and gas phase and experimental absorption wavelengths (λ) made in DMSO solvent. Furthermore, the FMO and MEP study were made using the different solvents such as water, DMSO and gas phase. The topological analysis studies were done such as ELF, LOL and RDG. The docking study was done and identify the highest binding energy score. [Display omitted] [ABSTRACT FROM AUTHOR]