Computed Properties of C6H6N2O. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Picolinamide, is researched, Molecular C6H6N2O, CAS is 1452-77-3, about Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC. Author is Al-Otaibi, Jamelah S.; Almuqrin, Aljawhara H.; Mary, Y. Sheena; Mary, Y. Shyma; Thomas, Renjith.
Abstract: Cocrystals are of immense applications in crystal engineering and pharmaceutical chem. Hydrochlorothiazide is found to form cocrystals with picolinamide (H1), tetramethylpyrazine (H2) and piperazine (H3). It was characterized using IR spectra, and quantum mech. calculations for geometry and other properties. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the constituents of the cocrystal. The frontier MO anal. indicates chem. reactivity and bioactivity of the cocrystals. The MEP surface reveals the various reactive surfaces in the cocrystal system, which is very important in deciding various biol. activities. The UV-Vis spectra show the possible electronic transitions of the mols. Simulated electronic spectra using TDDFT method with CAM-B3LYP functional were used to investigate the suitability of the cocrystals to be used in DSSC. Moreover, the mol. docking anal. proves that the cocrystals can act as potential inhibitors and paves the way for developing effective drugs.
This literature about this compound(1452-77-3)Computed Properties of C6H6N2Ohas given us a lot of inspiration, and I hope that the research on this compound(Picolinamide) can be further advanced. Maybe we can get more compounds in a similar way.
Reference:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem