Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound were recorded in the solid phase. Both the theor...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Spectroscopy |
| Online Access: | http://dx.doi.org/10.1155/2016/5396439 |
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| author | Yusuf Sert Fatih Ucun Gamal A. El-Hiti Keith Smith Amany S. Hegazy |
| author_facet | Yusuf Sert Fatih Ucun Gamal A. El-Hiti Keith Smith Amany S. Hegazy |
| author_sort | Yusuf Sert |
| collection | DOAJ |
| description | The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound were recorded in the solid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. The vibrational frequencies were assigned with the help of potential energy distribution (PED) analysis using VEDA 4 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the corresponding reported experimental data. Also, the energies of the lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), and other related molecular energies for 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) have been investigated using the same computational methods. |
| format | Article |
| id | doaj-art-071b2ee9f81d48bcb38487420c21eaf2 |
| institution | Kabale University |
| issn | 2314-4920 2314-4939 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Spectroscopy |
| spelling | doaj-art-071b2ee9f81d48bcb38487420c21eaf22025-02-03T05:44:39ZengWileyJournal of Spectroscopy2314-49202314-49392016-01-01201610.1155/2016/53964395396439Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-oneYusuf Sert0Fatih Ucun1Gamal A. El-Hiti2Keith Smith3Amany S. Hegazy4Department of Physics, Faculty of Art & Sciences, Bozok University, 66100 Yozgat, TurkeyDepartment of Physics, Faculty of Art & Sciences, Süleyman Demirel University, 32100 Isparta, TurkeyCornea Research Chair, Department of Optometry, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi ArabiaSchool of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UKSchool of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UKThe theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound were recorded in the solid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. The vibrational frequencies were assigned with the help of potential energy distribution (PED) analysis using VEDA 4 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the corresponding reported experimental data. Also, the energies of the lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), and other related molecular energies for 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) have been investigated using the same computational methods.http://dx.doi.org/10.1155/2016/5396439 |
| spellingShingle | Yusuf Sert Fatih Ucun Gamal A. El-Hiti Keith Smith Amany S. Hegazy Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one Journal of Spectroscopy |
| title | Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one |
| title_full | Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one |
| title_fullStr | Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one |
| title_full_unstemmed | Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one |
| title_short | Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one |
| title_sort | spectroscopic investigations and dft calculations on 3 diacetylamino 2 ethyl 3h quinazolin 4 one |
| url | http://dx.doi.org/10.1155/2016/5396439 |
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