Structural characterization (XRD, FTIR) and magnetic studies of Cd(II)-Sulfamethoxazole-2,2′-bipyridine: DFT and Hirshfeld Surface Analysis

Abstract

New cadmium(II) complex have been synthesized by the reaction of nitrogen donor ligand sulfamethoxazole (smtxH: 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide) and nötr ligand 2,2′-bipyridine (bipy). The resulting compound is a neutral [The Cd(smtx)2(bipy)2•H2O] complex. The structure of the metal complex have been elucidated by single-crystal X-ray diffraction. The central Cd(II) ion is coordinated by two monodentate sulfamethoxazole anions together with two bidentate bipy ligand forming the octahedral geometry. The theoretical optimized geometrical parameters is calculated by using the Density Functional Theory (DFT) with the B3LYP method at 6–311G(d,p) bases set. Observed and calculated IR frequencies were found to be agreement. Hirshfeld surface analysis has been performed to study the nature of intermolecular interactions within the crystal structure and the finger- print plots, molecular surface contours. Molecular orbital coefficients were obtained using EPR and UV data. The thermal behavior of compound has been investigated.Cd(II)-smtx-2,2′-bipyridine molecule was synthesized. The complex was characterized by FT-IR, XRD. Molecular orbital coefficients were calculated using data from EPR and UV. With the help of Hirshfeld surface analysis, the intermolecular interactions in the crystal structure were interpreted by reducing them to fingerprint graphics. The TGA curves of compound have been examined. Structural and optical properties of the complex were further analyzed by quantum chemical calculations performed using DFT-TDDFT/B3LYP method in combination with LANL2DZ basis set.