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Journal of Clinical & Experimental Pathology | ISSN: 2161-0681 | Volume 8
Breast Pathology and Cancer Diagnosis
6
th
World Congress and Expo on
July 25-26, 2018 | Vancouver, Canada
Medicinal Chemistry and Rational Drugs
20
th
International Conference on
&
Conventional and computational investigation of the newly synthesized organotin (IV) complexes derived
from o-vanillin and 3-nitro-o-phenylenediamine
Harminder Kaur, Manpreet Kaur, Akanksha Kapila
and
ARennu
Punjab Engineering College, India
N
ovel 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. HOMO-
LUMO 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.
hkaur@pec.ac.inJ Clin Exp Pathol 2018, Volume 8
DOI: 10.4172/2161-0681-C3-052