Cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine: structure, DFT studies, Hirshfeld surface ana
- PDF / 1,603,612 Bytes
- 10 Pages / 595.276 x 790.866 pts Page_size
- 64 Downloads / 182 Views
ORIGINAL PAPER
Cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine: structure, DFT studies, Hirshfeld surface analysis and antimicrobial activity R P Dubey*, U H Patel, S B Pandya, K P Chaudhary and B N Socha X-ray Crystallography Laboratory, Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat 388 120, India Received: 29 June 2019 / Accepted: 30 September 2019
Abstract: 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(C9H9N3O2S2)(C5H5N)22H2O] ˚ , b = 9.7656 (3) A ˚ , c = 32.3573 (8) A ˚, crystallizes in monoclinic space group C2/c with lattice parameter a = 14.1145(3) A b = 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. Keywords: Cadmium; Sulfathiazole; DFT studies; Hirshfeld surface; HOMO–LUMO energies PACS Nos.: 07.85.Tt; 61.72.-y; 68.35.bg; 68.35.bj; 31.15.E
1. Introduction Sulfathiazole is one of the effective chemotherapeutic agents employed systematically for the prevention and cure of bacterial infections in humans. Sulfathiazole is used in mixture with sulfabenzamide and sulfacetamide for the treatment of vaginal infections and for disinfecting home aquariums. Sulfathiazole behaves as a monodentate or a bidentate ligand, and it has several groups with donor atoms that can interact with metal ions: Ar–NH2, NH sulfonamide, SO2–R and N heterocyclic atoms. In recent years, metal complexes of sulfathiazole have drawn considerable attention in coordination chemistry. Studies related to new developments in metal-based drugs are both promising and of great interest in the development of therapeutic agents [1–4]. The complex formation between metal ions and sulfathiazole, pointing to the antibacterial
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s12648-019-01680-8) contains supplementary material, which is available to authorized users. *Corresponding author, E-mail: [email protected]
activity and the antimicrobial activity of heavy metals in some cases, and the activity of the metal complexes themselves constitute an important field of research. Crystal structure of copper, zinc, silver and mercury complexes of sulfathiazole has been reported [5–8]. Five polymorphs of sulfathiazole have been reported in the literature [9–12]. In the present study, cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine [Cd(C9H9N3O2S2)(C5H5N)22H2O] has been synthesized and characterized by IR, 1H NMR and TGA analysis. Single-c
Data Loading...
