Analytical Studies of 6-Hydroxy-5-[(2-hydroxy- 6-oxocyclohex-1-en-1-yl)(2-nitrophenyl)methyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
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Synthesis of 6-hydroxy-5-[(2-hydroxy-6-oxocyclohex-1-en-1-yl)(2-nitrophenyl)methyl]-1,3-dimethylpyrimidine- 2,4(1H,3H)-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.
Keywordsgreen chemistry barbituric acid cyclohexandione DFT-computation
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