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Spectral and conformational studies on 3-pyridinealdazine by DFT approach
R Arulmani1, R Balachander2, P Vijaya1
1Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
Abstract:
3-Pyridinealdazine was synthesized and characterized by FT-IR, (1)H, (13)C NMR and mass spectroscopy. The conformations of azine was determined theoretically besides selected geometrical parameters, HOMO-LUMO energies, polarizability, hyperpolarizability, natural bond orbital (NBO), atomic charges, Mulliken charges and atom in molecule (AIM) analysis were also calculated. The optimized geometry of the symmetrical azine, HOMO-LUMO and molecular electrostatic potential (MEP) surface were also evaluated using B3LYP/6-31G(d,p) basis set. (13)C NMR data were also computed using Gaussian-03 package and compared with the observed values according to density functional theory (DFT) method and analyzed.
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