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.

ABSTRACT:The structure of the newly synthesized hydrazone derivative 2 -6 -oxo -2-thioxotetrahydropyrimidin -4 1H -ylidene hydrazine carbothioamide (OTTHPYHCT) compound is determined by using spectral information and elemental study. Density functional theory (DFT) studies were performed using the

Hydrazone derivatives of 2-Thioxodihyropyrimidine-2-dione were synthesized by addition of thiobarbituric acid with phenyl hydrazine, dinitrophenyl hydrazine, semicarbazide, thiosemicarbazide and benzohydrazide respectively. Structures of these synthesized compounds are characterized by means of UV, IR, Proton-NMR, Carbon- NMR. Finally the hydrazone derivatives synthesized are screened for biological activities namely antibacterial and antifungal activities. Also in addition the toxicity studies of the compounds are also performed.

Vibrational and spectral characterizations of 2-(6-oxo-2-thioxo tetrahydro pyrimidin-4(1h)-ylidene) hydrazine carboxamide (OTHHPYHC) were experimentally presented for the ground state using FTIR and FT-Raman and theoretically presented by density functional theory (DFT) using B3LYP correlation function with the basis set 6-31G(d,p). The geometrical parameters, energies, and wavenumbers have been obtained. The fundamental assignments were performed on the basis of total energy distribution. The first order hyperpolarizability (β0) and relative properties (β, α0, and Δα) were calculated using B3LYP/6-31G(d, p) method. Solidity of the molecule due to hyperconjugative interactions and charge delocalization has been analysed using natural bond orbital (NBO) analysis. The charge distribution and electron transfer from bonding to antibonding orbitals and electron density in the σ* and π* antibonding orbitals confirms interaction within the molecule. In addition to this, Mulliken population and HOMO–LUMO analysis have been used to support the information of structural properties.

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