Cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine: structure, DFT studies, Hirshfeld surface analysis and antimicrobial activity

• Published in: Indian journal of physics 2021, Vol.95 (1), p.33-42
• Main Authors: Dubey, Rahul P., Patel, Urmila H., Pandya, Sachin B., Chaudhary, Kaushik P., Socha, Bhavesh N.
• Format: Article
• Language: English
• Subjects: Antiinfectives and antibacterials; Astrophysics and Astroparticles; Cadmium; Coordination compounds; Crystal structure; Crystallography; Ligands; Molecular orbitals; Optimization; Original Paper; Physics; Physics and Astronomy; Surface analysis (chemical)
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-019-01680-8

This paper reports a systematic X-ray crystallographic investigation of cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine. The cadmium complex of sulfathiazole [Cd(C 9 H 9 N 3 O 2 S 2 )(C 5 H 5 N) 2 ·2H 2 O] crystallizes in monoclinic space group C2/c with lattice parameter a  = 14.1145(3) Å, b  = 9.7656 (3) Å, c  = 32.3573 (8) Å, β  = 91.959(1)° and Z  = 8. The experimental studies have been complemented by DFT studies in terms of optimization. HOMO–LUMO energy, natural bond orbital analysis and charge on the atoms have been analyzed using B3LYP method to understand molecular properties. Hirshfeld surface analysis has been introduced to visualize the conformity of the crystal structure. This method permitted for the identification of individual types of intermolecular contacts and their influence on the crystal packing.