Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative
Abstract We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical beh...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-09-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-19840-y |
| _version_ | 1798001508517675008 |
|---|---|
| author | Amina A. Abozeed Osama Younis Ahmed F. Al-Hossainy Nada Abd El-Mawla Mostafa Sayed Adel M. Kamal El-dean Mahmoud S. Tolba |
| author_facet | Amina A. Abozeed Osama Younis Ahmed F. Al-Hossainy Nada Abd El-Mawla Mostafa Sayed Adel M. Kamal El-dean Mahmoud S. Tolba |
| author_sort | Amina A. Abozeed |
| collection | DOAJ |
| description | Abstract We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical behavior. The indirect (3.93 eV) and direct (3.29 eV) optical energy bandgaps, HOMO–LUMO energy gap (3.02 eV), and wavelength of maximum absorption (353 nm) were determined in the gas phase with M062X/6-31+G (d, p). A thin film of the studied molecule was studied using XRD, FT-IR, and UV–Vis spectroscopy. The average crystallite size was found as 74.95 nm. Also, the photoluminescence spectroscopy revealed that the compound exhibited different emission bands at the visible range with different intensities depending on the degree of molecular aggregation. For instance, solutions with different concentrations emitted blue, cyan, and green light. On the other hand, the solid-state material produced a dual emission with comparable intensities at λmax = 455, 505, and 621 nm to cover the entire visible range and produce white emission from a single material with CIE coordinates of (0.34, 0.32) that are very similar to the ideal pure white light. Consequently, these findings could lead to the development of more attractive new luminous materials. |
| first_indexed | 2024-04-11T11:37:20Z |
| format | Article |
| id | doaj.art-ea89523dbfc749d0b7366c47a197a9d6 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-11T11:37:20Z |
| publishDate | 2022-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-ea89523dbfc749d0b7366c47a197a9d62022-12-22T04:25:56ZengNature PortfolioScientific Reports2045-23222022-09-0112111610.1038/s41598-022-19840-yCombined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivativeAmina A. Abozeed0Osama Younis1Ahmed F. Al-Hossainy2Nada Abd El-Mawla3Mostafa Sayed4Adel M. Kamal El-dean5Mahmoud S. Tolba6Physics Department, Faculty of Science, Assiut UniversityChemistry Department, Faculty of Science, New Valley UniversityChemistry Department, Faculty of Science, New Valley UniversityChemistry Department, Faculty of Science, New Valley UniversityChemistry Department, Faculty of Science, New Valley UniversityChemistry Department, Faculty of Science, Assiut UniversityChemistry Department, Faculty of Science, New Valley UniversityAbstract We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical behavior. The indirect (3.93 eV) and direct (3.29 eV) optical energy bandgaps, HOMO–LUMO energy gap (3.02 eV), and wavelength of maximum absorption (353 nm) were determined in the gas phase with M062X/6-31+G (d, p). A thin film of the studied molecule was studied using XRD, FT-IR, and UV–Vis spectroscopy. The average crystallite size was found as 74.95 nm. Also, the photoluminescence spectroscopy revealed that the compound exhibited different emission bands at the visible range with different intensities depending on the degree of molecular aggregation. For instance, solutions with different concentrations emitted blue, cyan, and green light. On the other hand, the solid-state material produced a dual emission with comparable intensities at λmax = 455, 505, and 621 nm to cover the entire visible range and produce white emission from a single material with CIE coordinates of (0.34, 0.32) that are very similar to the ideal pure white light. Consequently, these findings could lead to the development of more attractive new luminous materials.https://doi.org/10.1038/s41598-022-19840-y |
| spellingShingle | Amina A. Abozeed Osama Younis Ahmed F. Al-Hossainy Nada Abd El-Mawla Mostafa Sayed Adel M. Kamal El-dean Mahmoud S. Tolba Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative Scientific Reports |
| title | Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative |
| title_full | Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative |
| title_fullStr | Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative |
| title_full_unstemmed | Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative |
| title_short | Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative |
| title_sort | combined experimental and td dft dmol3 investigations optical properties and photoluminescence behavior of a thiazolopyrimidine derivative |
| url | https://doi.org/10.1038/s41598-022-19840-y |
| work_keys_str_mv | AT aminaaabozeed combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT osamayounis combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT ahmedfalhossainy combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT nadaabdelmawla combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT mostafasayed combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT adelmkamaleldean combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative AT mahmoudstolba combinedexperimentalandtddftdmol3investigationsopticalpropertiesandphotoluminescencebehaviorofathiazolopyrimidinederivative |