AB Initio (DFT) and Vibrational Studies of the Synthesized Heterocyclic Compound 2-6-oxo-2-thioxotetrahydropyrimidin-41h-ylidene Hydrazine Carbothioamide - AB Initio (DFT) and Vibrational Studies of the Synthesized Heterocyclic Compound 2-6-oxo-2-thioxotetrahydropyrimidin-41h-ylidene Hydrazine Carbothioamide - Open Access Pub

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 B3LYP/6-31G (d, p) basis set to expand imminent into their structural properties. Frontier molecular orbital (FMO’s) analysis of title compoundwas computed at the same level of theory to get knowledge about their kinetic stability of the molecule by the energy gap value obtained. Global reactivity descriptors are determined to explain the biological activity of the molecule. NBO analysis provides information about charge transfer, delocalization effect, hyperconjugative interactions and the energy responsible for the stabilization of the compound. First hyperpolarizability analysis nonlinear optical response was simulated at the B3LYP/6-31G d, p level of theory as well. Thermodynamic parameters explain vibrational intensity of the molecule. DOI10.14302/issn.2377-2549.jndc-17-1645 Hydrazones are important organic compounds due to their bioactivity as well as their structural properties. Previous studies have demonstrated that these substances exhibit a wide variety of biological actions. Traces of interest date back to the beginning of the 20th century but in the medicinal field the first report appearing in the fifties as drugs against tuberculosis and leprosy 1, 2. It is known that Hydrazone of thiosemicarbazide compounds possess various pharmacological applications such as antitumor 3, antibacterial, antiviral 4, antiprotozoal and cytotoxic effects 5, 6. They are also used as models in bioinorganic processes 7. Hydrazones posess large pharmacological as well as many biological activities. The effect of the molecular structure on the chemical reactivity has been object of great interest in several disciplines of chemistry and quantum chemistry calculations have been widely used to study the reaction mechanisms and to interpret the experimental results as well as to solve chemical ambiguities. The methods based on the Density Functional Theory (DFT) are established to be very efficient and hence the synthesized compound is briefly discussed using DFT theory and extensive literature survey reveals that quantum chemical calculations have not yet been performed on the title compound both experimentally and theoretically. The chemical used were purchased from Sigma Aldrich Company. Melting points were determined on a Mettler FP51 melting point apparatus and are