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
- Autores: Barakat A.1,2, Ali M.1, Al-Majid A.1, Soliman S.3,2, Ghabbour H.4,5
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Afiliações:
- Department of Chemistry, College of Science
- Department of Chemistry, Faculty of Science
- Department of Chemistry
- Department of Pharmaceutical Chemistry, College of Pharmacy
- Department of Medicinal Chemistry, Faculty of Pharmacy
- Edição: Volume 88, Nº 11 (2018)
- Páginas: 2381-2387
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222546
- DOI: https://doi.org/10.1134/S107036321811021X
- ID: 222546
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Resumo
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.
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Sobre autores
A. Barakat
Department of Chemistry, College of Science; Department of Chemistry, Faculty of Science
Autor responsável pela correspondência
Email: ambarakat@ksu.edu.sa
Arábia Saudita, Riyadh, 11451; Alexandria, 21321
M. Ali
Department of Chemistry, College of Science
Email: ambarakat@ksu.edu.sa
Arábia Saudita, Riyadh, 11451
A. Al-Majid
Department of Chemistry, College of Science
Email: ambarakat@ksu.edu.sa
Arábia Saudita, Riyadh, 11451
S. Soliman
Department of Chemistry; Department of Chemistry, Faculty of Science
Email: ambarakat@ksu.edu.sa
Arábia Saudita, Rabigh, 21911; Alexandria, 21321
H. Ghabbour
Department of Pharmaceutical Chemistry, College of Pharmacy; Department of Medicinal Chemistry, Faculty of Pharmacy
Email: ambarakat@ksu.edu.sa
Arábia Saudita, Riyadh, 11451; Mansoura, 35516
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