AK, FerminKEBİROĞLU, Mehmet Hanifi2025-10-242025-10-2420241300-54132667-467Xhttps://doi.org/10.53433/yyufbed.1350755https://search.trdizin.gov.tr/tr/yayin/detay/1260119https://hdl.handle.net/20.500.12899/2669In 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.eninfo:eu-repo/semantics/openAccessKimyaAnalitikNMRFT-IRUV-VisHOMO and LUMOAcrylic AcidArticle10.53433/yyufbed.13507552924384461260119