The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory
We study the role of polar functional groups (PFGs) on the excited states and the changes of net charges on the charge transfer (CT) states in terms of dielectric constant using ab initio theory. It is found that the PFGs play a dielectric medium in which the side PFGs interact strongly with the inc...
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Çanakkale Onsekiz Mart University
2025-03-01
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| Series: | Journal of Advanced Research in Natural and Applied Sciences |
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| Online Access: | https://dergipark.org.tr/en/download/article-file/4635099 |
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| author | Zühra Güneş Murat Ertürk Fehime Hayal Geçit Hüseyin Aksu |
| author_facet | Zühra Güneş Murat Ertürk Fehime Hayal Geçit Hüseyin Aksu |
| author_sort | Zühra Güneş |
| collection | DOAJ |
| description | We study the role of polar functional groups (PFGs) on the excited states and the changes of net charges on the charge transfer (CT) states in terms of dielectric constant using ab initio theory. It is found that the PFGs play a dielectric medium in which the side PFGs interact strongly with the incoming light, and this interaction contributes to the wave function of excited states. Results reveal that conformer structure due to side groups has more influence on transition dipole moment (TDM) and thus on the electronic excitations. We have also discussed the well-known J- and H- aggregation physical phenomenon for the special pair and shown the excitonic splitting energies of the special pair compared to the monomer's first excited state energies. Excitation energies, oscillator strength, and CT states are obtained by using time-dependent density functional theory (TDDFT) and accompanying screened range-separated hybrid functionals (SRSH) in which comparisons are made with $\omega$B97X-D functional. |
| format | Article |
| id | doaj-art-93ae83379d414bb59355d0556a69aaa2 |
| institution | OA Journals |
| issn | 2757-5195 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Çanakkale Onsekiz Mart University |
| record_format | Article |
| series | Journal of Advanced Research in Natural and Applied Sciences |
| spelling | doaj-art-93ae83379d414bb59355d0556a69aaa22025-08-20T02:34:39ZengÇanakkale Onsekiz Mart UniversityJournal of Advanced Research in Natural and Applied Sciences2757-51952025-03-01111829410.28979/jarnas.1645589453The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional TheoryZühra Güneş0https://orcid.org/0009-0004-8586-9457Murat Ertürk1https://orcid.org/0000-0002-7039-1970Fehime Hayal Geçit2https://orcid.org/0000-0002-4580-9423Hüseyin Aksu3https://orcid.org/0000-0001-9463-3236PAMUKKALE UNIVERSITYCANAKKALE ONSEKIZ MART UNIVERSITYCANAKKALE ONSEKIZ MART UNIVERSITYCANAKKALE ONSEKIZ MART UNIVERSITY, FACULTY OF ARTS AND SCIENCESWe study the role of polar functional groups (PFGs) on the excited states and the changes of net charges on the charge transfer (CT) states in terms of dielectric constant using ab initio theory. It is found that the PFGs play a dielectric medium in which the side PFGs interact strongly with the incoming light, and this interaction contributes to the wave function of excited states. Results reveal that conformer structure due to side groups has more influence on transition dipole moment (TDM) and thus on the electronic excitations. We have also discussed the well-known J- and H- aggregation physical phenomenon for the special pair and shown the excitonic splitting energies of the special pair compared to the monomer's first excited state energies. Excitation energies, oscillator strength, and CT states are obtained by using time-dependent density functional theory (TDDFT) and accompanying screened range-separated hybrid functionals (SRSH) in which comparisons are made with $\omega$B97X-D functional.https://dergipark.org.tr/en/download/article-file/4635099range separated hybrid functionsdensity functional theoremexcited statescharge transferdipole moments |
| spellingShingle | Zühra Güneş Murat Ertürk Fehime Hayal Geçit Hüseyin Aksu The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory Journal of Advanced Research in Natural and Applied Sciences range separated hybrid functions density functional theorem excited states charge transfer dipole moments |
| title | The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory |
| title_full | The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory |
| title_fullStr | The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory |
| title_full_unstemmed | The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory |
| title_short | The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory |
| title_sort | role of polar functional groups of the special pair on the excites states in terms of the dielectric environment screened range separated time dependent density functional theory |
| topic | range separated hybrid functions density functional theorem excited states charge transfer dipole moments |
| url | https://dergipark.org.tr/en/download/article-file/4635099 |
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