Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations
Mahmoud A. S. Sakr
Misr University of Science and Technology (MUST), 6 th October City, Egypt
Search for more papers by this authorSamy A. El-Daly
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt tanta.edu.eg
Search for more papers by this authorEl-Zeiny M. Ebeid
Misr University of Science and Technology (MUST), 6 th October City, Egypt
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt tanta.edu.eg
Search for more papers by this authorSadeq M. Al-Hazmy
Advance Diagnostic and Progressive Human Care Research Group, School of Biomedical Engineering and Health Science, University Technology Malaysia, Johor Bahru, Malaysia utm.my
Chemistry Department, Faculty of Science, Qassim University, Qassim, Saudi Arabia qu.edu.sa
Search for more papers by this authorCorresponding Author
Mohammed Hassan
Ibb University, Faculty of Science, Chemistry Department, Ibb, Yemen ibb-univ.net
Search for more papers by this authorMahmoud A. S. Sakr
Misr University of Science and Technology (MUST), 6 th October City, Egypt
Search for more papers by this authorSamy A. El-Daly
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt tanta.edu.eg
Search for more papers by this authorEl-Zeiny M. Ebeid
Misr University of Science and Technology (MUST), 6 th October City, Egypt
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt tanta.edu.eg
Search for more papers by this authorSadeq M. Al-Hazmy
Advance Diagnostic and Progressive Human Care Research Group, School of Biomedical Engineering and Health Science, University Technology Malaysia, Johor Bahru, Malaysia utm.my
Chemistry Department, Faculty of Science, Qassim University, Qassim, Saudi Arabia qu.edu.sa
Search for more papers by this authorCorresponding Author
Mohammed Hassan
Ibb University, Faculty of Science, Chemistry Department, Ibb, Yemen ibb-univ.net
Search for more papers by this authorAbstract
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.
Conflicts of Interest
The authors declare no conflicts of interest.
Open Research
Data Availability
The data used to support the findings of this study are available from the corresponding author upon request.
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