Synthesis, spectral, DFT, topology, NCI and molecular docking studies of (1E,1′E)-N, N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine)

•Synthesis, experimental and theoretical investigation of new class of D4BR.•FMO, MEP and electronic properties were elucidated for the synthesized compound.•NBO, topology analysis (ELF, LOL) were estimated.•To explore the binding modes of the D4BR, a molecular docking simulation was performed. The present study investigated the synthesis, structural, topological, and electronic properties of (1E,1′E)-N,N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine) D4BR as well as its geometrical properties as well as its wave functional properties. Additionally, we examined the geometrical and wave functional properties of D4BR. The band gap values were calculated by using the density functional theory (DFT) approach. The reactive sites were determined through the utilization of molecular electrostatic potential (MEP) analysis. The calculation of excited energies (UV–Visible) was done by using the time dependant density functional theory (TD-DFT) approach and compared to the experimental UV spectral analysis. The natural bond orbital analysis (NBO) approach was employed to investigate the charge transfer, within the molecule by examining both intra-molecular and inter-molecular interactions. The highest dipole moment and hyper-polarizability values of the compound were identified by the investigation conducted by the non-linear optical (NLO) research. The molecular docking study identified the biological activity of the titled compound. [Display omitted]