Wandas, M.; Lorenc, J.; Kucharska, E.; Maczka, M.; Hanuza, J. published the artcile< Molecular structure and vibrational spectra of 3 (or 4 or 6)-methyl-5-nitro-2-pyridinethiones: FT-IR, FT-Raman and DFT quantum chemical calculations>, Synthetic Route of 22280-62-2, the main research area is structure vibrational spectra methylnitropyridinethione FT IR Raman DFT quantum.
IR and Raman spectra (RS) of polycrystalline 3-(or 4 or 6)-methyl-5-nitro-2-pyridinethione were measured and analyzed by d. functional theory (DFT) quantum chem. calculations The B3LYP/6-311G(2d,2p) approach was applied for both the thiol and thione tautomers due to the possibility of the formation of these two thiole forms. Mol. structures of these compounds were optimized starting from different mol. geometries of the thiol group and thione group. Two conformations of the 2-mercaptopyridine, trans and cis, were taken into account. The studied compounds appear in the solid state in the thione form. The effect of the hydrogen-bond formation in the studied compounds was considered.
Journal of Raman Spectroscopy published new progress about Conformation. 22280-62-2 belongs to class pyridine-derivatives, and the molecular formula is C6H7N3O2, Synthetic Route of 22280-62-2.