Theoretical Investigation of the Chemical Reactivity of Acrylic Acid Molecules: A DFT Study with UV-Vis, NMR, and FT-IR Spectroscopy Using STO-3G Basis Set

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dc.contributor.authorAK, Fermin
dc.contributor.authorKEBİROĞLU, Mehmet Hanifi
dc.date.accessioned2025-10-24T18:04:08Z
dc.date.available2025-10-24T18:04:08Z
dc.date.issued2024
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn this paper, quantum computational chemistry methods were employed to calculate the molecular characteristics of acrylic acid. Density Functional Theory (DFT) was used to optimize the molecule at the STO-3G basis set to calculate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals of acrylic acid. The energy gap between HOMO-LUMO orbitals was calculated to be 5.545 eV. This demonstrated that the energy gap reflects the chemical activity of the molecule. The compound was characterized by UV-Visible, Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared (FT-IR) spectroscopy methods.
dc.identifier.doi10.53433/yyufbed.1350755
dc.identifier.endpage446
dc.identifier.issn1300-5413
dc.identifier.issn2667-467X
dc.identifier.issue2
dc.identifier.startpage438
dc.identifier.trdizinid1260119
dc.identifier.urihttps://doi.org/10.53433/yyufbed.1350755
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1260119
dc.identifier.urihttps://hdl.handle.net/20.500.12899/2669
dc.identifier.volume29
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofYüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzTR-Dizin_20251023
dc.subjectKimya
dc.subjectAnalitik
dc.subjectNMR
dc.subjectFT-IR
dc.subjectUV-Vis
dc.subjectHOMO and LUMO
dc.subjectAcrylic Acid
dc.titleTheoretical Investigation of the Chemical Reactivity of Acrylic Acid Molecules: A DFT Study with UV-Vis, NMR, and FT-IR Spectroscopy Using STO-3G Basis Set
dc.typeArticle

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