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- Title
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.
- Authors
Barakat, A.; Ali, M.; Al-Majid, A. M.; Soliman, S. M.; Ghabbour, H. A.
- Abstract
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.
- Subjects
SUSTAINABLE chemistry; SINGLE crystals; X-ray diffraction; MOLECULAR orbitals; ETHYLAMINES; DENSITY functionals
- Publication
Russian Journal of General Chemistry, 2018, Vol 88, Issue 11, p2381
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S107036321811021X