Cadmium(II) coordination polymer based on flexible dithiolate-polyamine binary ligands system: Crystal structure, Hirshfeld surface analysis, antimicrobial, and DNA cleavage potential

Abstract

The mononuclear chelating complex [Cd(i-mnt)(tren)]n (1) fabricated from binary ligand systems 1,1-dicyanoethylene-2,2-dithiolate (i-mnt−2) and diethylenetriamine (tren) has been synthesized and structurally characterized by spectroscopic methods (IR, NMR). The single-crystal X-ray diffraction study reveals that Cd+2 has CdN3S3 coordination kernel having distorted trigonal prism geometry (TP) [twist angle (θ) 37.6(11)0] and the secondary ligand tren influences the ligation pattern of i-mnt−2 towards metal center in the formation of 1D polymeric chain where asymmetric units linked by bridging thiolate S2-atom of each i-mnt−2. The N H···N, N H···S type hydrogen bonds link the 1D polymeric chains in a 3D stacked chain supramolecular arrangement with apparent graph-set-motifs R118, C(4), and C(8). The Hirshfeld surface analysis corroborates well with X-ray data and explores all possible intermolecular interactions especially dominant N···H (16.6%) and H···S (7.3%) contacts. The MIC, MBC and in-vitro antibacterial study against Gram-positive (Staphylococcus aureus, Bacillus subtilis) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa) human pathogenic bacterial strains shows promising bactericidal activity. In-vitro antifungal study disclosing more activity against Aspergillus niger compared to Candida albicans at 50 mg/mL. DNA cleavage study (E. coli DNA) via Agarose gel electrophoresis shows DNA cleaving property of the title compound similar to that of H2O2 due to the suitable coordination of Cd(II) metal center.