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. 2015 Mar 5:138:660-6.
doi: 10.1016/j.saa.2014.12.006. Epub 2014 Dec 8.

Spectral and conformational studies on 3-pyridinealdazine by DFT approach

R Arulmani  1 , R Balachander  2 , P Vijaya  1 , K R Sankaran  3
Affiliations

Spectral and conformational studies on 3-pyridinealdazine by DFT approach

R Arulmani et al. Spectrochim Acta A Mol Biomol Spectrosc. .

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.

Keywords: 3-Pyridinealdazine; Computational; Conformational; Spectral.

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