Synthesis, characterization and DFT studies of Schiff base (E)-4-(((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl) methylene) amino)-benzenesulfonamide and its MoO2 (II) complex

Abstract

This research article reports the experimental and theoretical model of the synthesised ligand (E)-4- (((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl) methylene) amino) benzenesulfonamide (HL) and their complex cis-[MoO 2 (L) 2 )] {1}. The physicochemical, spectral, and theoretical results proposed the molecular formula of the complex as cis-[MoO 2 (L) 2 ] (where L = monobasic bidentate ligand of 4 - formyl-3-methyl-1-phenyl-2-pyrazoline-5-one with sulfanilamide . The colored solid mass was grown, washed with ethanol, and dried in air. The complex is soluble in inorganic solvent like DMF and DMSO and organic solvents like methanol, ethanol, and acetonitrile. The computed results like geometry, molecular orbital analysis and NLO properties done via DFT approach. The computed geometrical results have determined the molecular structure of the compound. It has been shaped that the ligand coordinates via azomethine nitrogen and enolic oxygen of Schiff base moiety, by a 1:2 metal-ligand ratio. Furthermore, the title compounds were also showing Insilco bioactivity score and drug-likeness by molinspiration software and ADME properties resulted pharmacological action of the compounds.