Abstract

N. Kalaiarasi and S. Manivarman 

DOI : http://dx.doi.org/10.13005/ojc/330136

The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2-thioxopyrimidin-4(1H)-one (3) prepared by condensation of synthesized thiobarbituric acid (1) with 2,4-dinitrophenylhydrazine (2)  were studied using experimental FT-IR, FT-Raman, NMR spectra and theoretical calculations based on the density functional method were the simulated spectra coincides with experimental spectra.  By means of HOMO-LUMO analysis charge transfer and stability of the molecule is analyzed.  The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis.  Molecular electrostatic Potential was performed by B3LYP/6-31G (d, p) method.  The atomic charge calculated by NBO is compared with Mulliken net charge.  First hyperpolarizability is calculated in order to find its role in non-linear optics. Thermodynamical parameters entropy, enthalpy and heat capacities are calculated according to temperature changes involved.

DNPHTTO (3); FT-IR; FT-Raman; NBO; HOMO-LUMO; B3LYP.

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