Detection and qualification process related to impurities assume importance in pharmacological drug development programs, and the present article gives the structural and spectral characterization of sulfone derivatives their self-assembly with graphene sheets theoretically. The investigation of adsorption behavior of sulfone compounds can provide valuable information about its reactivity and electronic and structural properties. Three-dimensional electrostatic potential diagrams were mapped. The frontier orbital energies and energy bandgaps of the molecules were computed. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO analysis. Docking was executed to investigate binding areas of chemical compounds. Bioactivity scores show that the pharmacokinetic and pharmacological properties of the ligands are appropriate leading to be considered potential drug agents. The obtained theoretical wavenumber results of the present study were fully compatible with the experimental results.Graphical abstract.
Keywords: DFT; Docking; NLO; SERS; Sulfone.