Tin(IV) complex of 3,4-dihydroxybenzaldehyde 4-ethylthiosemicarbazone: Synthesis, spectral studies and molecular modeling

The tin(IV) complex with 3,4-dihydroxybenzaldehyde 4-ethylthiosemicarbazone, [Sn(BETSC)Cl₂] has been synthesised and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV-vis and NMR spectra. Theoretical calculations have also been performed by B3LYP method using LANL2DZ basis set. The assignments of bands observed in FT-IR spectrum for H₂BETSC and its Sn(IV) complex have been made using DFT method. Some significant differences in vibrational structures between the H₂BETSC and [Sn(BETSC)Cl₂] have been observed and discussed. Molecular docking was performed for the ligand H₂BETSC against dihydrofolate reductase (DHFR).