Synthesis, Theoretical Calculation, and Biological Studies of Mono- and Diphenyltin(IV) Complexes of -Methyl--hydroxyethyldithiocarbamate.

In this study, chlorophenyltin(IV) and diphenyltin(IV) of -methyl--hydroxyethyldithiocarbamate were prepared and characterized using various spectroscopic methods (FTIR, H, C, and Sn NMR) and elemental analysis. The FTIR and NMR spectral data, used to establish the structure of the compounds, showed the formation of the complexes via coordination to the two sulfur atoms from the dithiocarbamate ligand and the respective phenyltin(IV) derivatives. This coordination mode was further explored by DFT calculations, which showed that the bonding around the Sn center in was more asymmetric compared to the bonding around . However, the Sn-S bonds in were found to be more covalent than those in . Furthermore, the charge density of the frontier orbitals showed that the Sn atom in the complexes is relatively electrophilic and the Sn atom in has a lower atomic dipole moment than that of . The cytotoxicity and anti-inflammatory study revealed that , with the higher number of phenyl substituents, has a higher potency than . The bio-efficacy study of these complexes as cytotoxic and anti-inflammatory agents showed that the complexes possessed moderate to high activity in comparison to the camptothecin and diclofenac in each case. Nevertheless, the diphenyltin(IV) derivative was found to possess a better activity than its counterpart due to the number of phenyl rings attached to the Sn center.