Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations
Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities. So, it is vital to shed light on these compounds in terms of their optical properties suppo...
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2022/1784406 |
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| author | Mahmoud A. S. Sakr Samy A. El-Daly El-Zeiny M. Ebeid Sadeq M. Al-Hazmy Mohammed Hassan |
| author_facet | Mahmoud A. S. Sakr Samy A. El-Daly El-Zeiny M. Ebeid Sadeq M. Al-Hazmy Mohammed Hassan |
| author_sort | Mahmoud A. S. Sakr |
| collection | DOAJ |
| description | Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities. So, it is vital to shed light on these compounds in terms of their optical properties supported by quantum calculations. The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. Additionally, the time-dependent density functional theory (TD-DFT) was applied for the comparison of some sensible results with the theoretical ones. The molecular structures of these compounds were presented via applying chemical analysis techniques. The electronic absorption spectra of DDP and DDPA molecular structures were monitored through an experiment in hosts such as carbon tetrachloride (CCl4), chloroform (CHCl3), methylene dichloride (CH2Cl2), acetone, and dimethyl sulfoxide (DMSO). Also, the influence of pH on the absorption spectra of the DDP molecule was studied. The molecular structures of these quinoline derivatives have been optimized via utilizing the B3LYP/6-31G (d) level of theory. The electronic absorption and emission spectra of the DDP compound in gas, THF, and DMSO have been calculated utilizing TD-DFT at the CAM-B3LYP/6-31G ++(d, p) level. |
| format | Article |
| id | doaj-art-1ff3d2df1daa494195792997b9508ad7 |
| institution | Kabale University |
| issn | 2090-9071 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-1ff3d2df1daa494195792997b9508ad72025-02-03T05:53:27ZengWileyJournal of Chemistry2090-90712022-01-01202210.1155/2022/1784406Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT CalculationsMahmoud A. S. Sakr0Samy A. El-Daly1El-Zeiny M. Ebeid2Sadeq M. Al-Hazmy3Mohammed Hassan4Misr University of Science and Technology (MUST)Chemistry DepartmentMisr University of Science and Technology (MUST)Advance Diagnostic and Progressive Human Care Research GroupIbb UniversityQuinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities. So, it is vital to shed light on these compounds in terms of their optical properties supported by quantum calculations. The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. Additionally, the time-dependent density functional theory (TD-DFT) was applied for the comparison of some sensible results with the theoretical ones. The molecular structures of these compounds were presented via applying chemical analysis techniques. The electronic absorption spectra of DDP and DDPA molecular structures were monitored through an experiment in hosts such as carbon tetrachloride (CCl4), chloroform (CHCl3), methylene dichloride (CH2Cl2), acetone, and dimethyl sulfoxide (DMSO). Also, the influence of pH on the absorption spectra of the DDP molecule was studied. The molecular structures of these quinoline derivatives have been optimized via utilizing the B3LYP/6-31G (d) level of theory. The electronic absorption and emission spectra of the DDP compound in gas, THF, and DMSO have been calculated utilizing TD-DFT at the CAM-B3LYP/6-31G ++(d, p) level.http://dx.doi.org/10.1155/2022/1784406 |
| spellingShingle | Mahmoud A. S. Sakr Samy A. El-Daly El-Zeiny M. Ebeid Sadeq M. Al-Hazmy Mohammed Hassan Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations Journal of Chemistry |
| title | Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations |
| title_full | Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations |
| title_fullStr | Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations |
| title_full_unstemmed | Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations |
| title_short | Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations |
| title_sort | quinoline based materials spectroscopic investigations as well as dft and td dft calculations |
| url | http://dx.doi.org/10.1155/2022/1784406 |
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