Density functional theory calculations, structural and spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 2-nitro-4-methylanilinium benzenesulfonate

Abstract

Single crystals of 2-nitro-4-methylanilinium benzenesulfonate were successfully grown from a water solution and the crystalline arrangement was determined through XRD analysis and confirms the centrosymmetric space group P21/c of the monoclinic system, with four molecules per unit cell. Furthermore, theoretical investigations were conducted at the B3LYP/6–311++G(d,p) level to explore the molecular structure, vibrational spectra, and bonding interactions of the grown compound and provides insights into the fundamental properties of the compound and its molecular behavior. In addition to theoretical studies, FMO & UV–Visible techniques were employed to investigate the electronic transitions and energy levels of the compound in both gas phase and various solvents (including water, methanol, acetone, benzene, heptane, and cyclohexane). This comprehensive analysis allows for an understanding of how the compound's electronic properties are influenced by solvent effects, providing valuable information for its potential applications. Furthermore, Hirshfeld surfaces (HS) and 2D fingerprint plots were utilized to analyze the interactions among the crystal's constituent elements and the factors influencing its structure. Finally, molecular docking evaluations were performed to assess the potential of the synthesized compound, 2-nitro-4-methylanilinium benzenesulfonate, as a drug candidate. This computational approach helps predict how the compound may interact with biological targets, providing valuable information for its potential therapeutic applications. Overall, this multidisciplinary approach offers a comprehensive understanding of the synthesized compound's structure, properties, and potential pharmaceutical relevance.