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

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dc.contributor.authorGeçit, Fehime Hayal
dc.contributor.authorGüneş, Zühra
dc.contributor.authorErtürk, Murat
dc.contributor.authorAksu, Hüseyin
dc.date.accessioned2025-05-29T05:21:50Z
dc.date.available2025-05-29T05:21:50Z
dc.date.issued2025
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.descriptionTübitak 1001 123Z591
dc.description.abstractWe 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.
dc.description.sponsorshipÇanakkale Onsekiz Mart University
dc.identifier.doi10.28979/jarnas.1645589
dc.identifier.endpage94
dc.identifier.issn2757-5195
dc.identifier.issue1
dc.identifier.startpage82
dc.identifier.urihttps://doi.org/10.28979/jarnas.1645589
dc.identifier.urihttps://hdl.handle.net/20.500.12428/30803
dc.identifier.volume11
dc.language.isoen
dc.publisherÇanakkale Onsekiz Mart Üniversitesi
dc.relation.ispartofJournal of Advanced Research in Natural and Applied Sciences
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20250529
dc.subjectRange separated hybrid functions
dc.subjectdensity functional theorem
dc.subjectexcited states
dc.subjectcharge transfer
dc.subjectdipole moments
dc.titleThe 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
dc.typeResearch Article

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