The solvatochromic effect of functionalized 6-aminoracil derivatives in light of DFT: FT-IR, TD-DFT, NBO, and FMO studies

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dc.contributor.authorEkici, Ahmet Turan
dc.contributor.authorKarakuş, Nihat
dc.date.accessioned2024-10-26T17:51:38Z
dc.date.available2024-10-26T17:51:38Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractUracil-based compounds have increasing attention in material design for different applications as well as pharmaceutical purposes. Accordingly, the key electronic reasons underlying the solvatochromic effect and possible activity features by using quantum chemical computations should be explored in detail. This work focuses on the structural, electronic, and optical properties of the aminouracil derivatives to explore the key electronic-related properties that affect the solvatochromism features. The molecular geometries of the 1,3-dimethyl-5-(arylazo)-6-aminouracil derivatives were optimized using the DFT method at the B3LYP/6–31++G(d,p) basis set level. The solvent-phase simulations of the studied derivatives were utilized using the PCM (Polarized Continuum Model). The TD-DFT approach was employed to enlighten UV–visible characteristics such as possible electronic transitions, energies, and oscillator strengths. The NBO (Natural Bond Orbital) method was used to predict the possible intramolecular charge transfer and delocalization, as well as the interactions between donor-acceptor molecular orbitals. TD-DFT computations revealed that the bonded group within the arylazo ring would affect solvatochromic properties such as electronic excitation energies and transitions in the UV-Vis regions. The NBO analysis revealed that the electron movement from the lone pair of N atoms on the uracil unit to neighbor unfilled orbitals contributed to reducing the stabilization energy. © 2024 Elsevier GmbH
dc.identifier.doi10.1016/j.ijleo.2024.171735
dc.identifier.issn0030-4026
dc.identifier.scopus2-s2.0-85187685984
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.ijleo.2024.171735
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26347
dc.identifier.volume302
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier GmbH
dc.relation.ispartofOptik
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAminouracil; DFT; FT-IR; NBO; Solvachromic effect; TD-DFT
dc.titleThe solvatochromic effect of functionalized 6-aminoracil derivatives in light of DFT: FT-IR, TD-DFT, NBO, and FMO studies
dc.typeArticle

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