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Abstract

Novel Schiff base with general formula H2L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R2SnL [R=Phenyl or Me] using equimolar quantities. Elemental analysis UV-Vis, FTIR and multinuclear spectroscopic techniques (1H, 13Cand119Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed 119Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMOLUMO energy distribution was calculated. FTIR, 1HNMR and 13CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

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