Analytical Studies of 6-Hydroxy-5-[-dione

Synthesis of 6-hydroxy-5-[(2-hydroxy-6-oxocyclohex-1 -en-1 -yl)(2-nitrophenyl)methyl] - 1,3- dimethylpyrimidine-2,4(1^,3^)-dione in a one pot process based on barbituric acid derivatives, 1,3-cyclohexandione and 2-nitrobenzaldehyde in water media involving diethyl amine as a base. The reaction proceeds efficiently, smoothly with high yield. The synthesized compound is characterized by spectral methods and X-ray single crystal diffraction. The ground state molecular geometry of the compound has been calculated using the density functional method (DFT) with 6-311G(d,p) basis set. The calculated characteristics and electronic absorption spectra based on the TD-DFT method demonstrated good agreement with the experimental data. The electronic absorption, frontier molecular orbital analyses (HOMO-LUMO) and nonlinear optical (NLO) properties were also discussed. Keywords: green chemistry, barbituric acid, cyclohexandione, DFT-computation DOI: 10.1134/S107036321811021X