Theoretical and spectroscopic evidence on a new triphenyltin(IV) 3,5-dinitrosalicylhydroxamate complex: synthesis, structural characterization, and biological screening

The triphenyltin(IV) complex of composition [Ph3Sn(3,5-(NO2)(2)C6H2(OH)CONHO)] (1) has been synthesized by the reaction of Ph3SnCl with potassium 3,5-dinitrosalicylhydroxamate [3,5-(NO2)(2)C6H2(OH)CONHOK] and characterized by physicochemical studies, spectroscopic techniques (IR, H-1 C-13, and Sn-119 NMR), and mass spectrometry. The electrochemical behavior of ligand and 1 have been studied by cyclic voltammetry. The thermal behavior of 1 has been studied by thermogravimetric techniques (TGA, DTG, and DTA) and various kinetic parameters have been calculated. The optimized geometry of 1 was computed by the DFT method using B3LYP/631-G* set. The vibrational frequencies, H-1 and C-13 NMR spectra have been computed and compared with the experimental data. The global descriptors have been calculated. The various thermodynamic parameters, Gibbs free energy (G), enthalpy (H), entropy (S), bond energy (E), constant heat volume capacity (C-v), internal energy (U), and dipole moment (mu) have been calculated. The in vitro antimicrobial activity assay against pathogenic gram-(-) bacteria viz. Salmonella typhi, Escherichia coli; gram-(+) bacteria Bacillus cereus and Staphylococcus aureus; and fungi Fusarium sambucinum and Rhizoctona solani by MIC method; the in vitro cytotoxicity on human muscle rhabdomyosarcoma (RD) by MTT method and the antioxidant potential by DPPH free radical scavenging showed higher inhibitory effect of 1 than ligand.