Synthesis, Spectroscopic Characterization, Computational Exploration Of 6-(2-(2, 4-dinitrophenylhydrazano)-tetrahydro-2- thioxopyrimidin-4(1h)-one
نویسندگان
چکیده
The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2thioxopyrimidin-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.
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