Crystallography Study, Hirshfeld Surface Analysis and DFT Studies of Cadmium Complex of the Triple Sulfa Drug Constituent Sulfadiazine with Secondary Ligand β-Picoline

The cadmium complex of picoline and sulfadiazine, a constituent of the triple sulfa drug, was synthesized and characterized by IR, NMR, and PL. It crystallizes in the orthorhombic space group Pca2 1 with the lattice parameters a = 13.73(10) Å, b = 17.0800(13) Å and c = 14.0558(11) Å. The experimental geometric data of the crystalline compound were compared with theoretical data in gaseous phase (B3LYP data). The HOMO and LUMO energy of the title molecule were calculated to get better knowledge of the reactivity and charge transfer properties. In addition, charge distributions from a Mullikan population, natural population, and NBO analysis were performed using the B3LYP method. Graphic Abstract Cadmium complex of sulfadiazine has been synthesized and characterized by X-ray crystallography with secondary ligand β-picoline