Design and DFT assisted characterization of certain biopotent dimethyltin(IV) complexes: Reactivity specification and new perspectives

Abstract

The present DFT assisted (DFT/B3LYP) study explores the stability, reactivity, bonding and optimized topologies of some newly designed biopotent dimethyltin(IV) complexes having the general formula ▪ (where R = –C6H5, p-ClC6H4-, –CH3 and R1 = –CH(OH)C6H5, –CH2CH(CH3)2). A new set of dimethyltin (IV) complexes was created by the reactions of dimethyltindichloride and sodium salts of sterically demanding heterocyclic-β-diketones and hydroxycarboxylic acid/carboxylic acid in 1:1:1 M ratio in refluxing dry THF. Plausible structures of these newly designed complexes were delineated with the assistance of mass studies, spectroscopic evidences and computational investigation (DFT calculations were done by B3LYP/6-31G* basis set). These organotin (IV) complexes were screened for their antimicrobial activity against Gram-positive (Streptomyces griseus, Staphylococcus aureus, Bacillussubtilis) and Gram-negative (Pseudomonas aeruginosa) bacteria. The newly designed hexacoordinated organotin(IV) complexes exhibited remarkable biopotencies against the selected bacterial strains. It is pertinent to study the effect of the presence of –C6H5, p-ClC6H4-, –CH3, –CH(OH)C6H5 and –CH2CH(CH3)2 groups on the stability, reactivity, optimized topologies and biopotency of these newly designed complexes with the assistance of DFT.