Abstract
The tin(IV) complex with 3,4-dihydroxybenzaldehyde 4-ethylthiosemicarbazone, [Sn(BETSC)Cl-2] 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)Cl-2] have been observed and discussed. Molecular docking was performed for the ligand H2BETSC against dihydrofolate reductase (DHFR). (C) 2019 King Saud University. Published by Elsevier B.V.