@article{article_1350755, title={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}, journal={Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, volume={29}, pages={438–446}, year={2024}, DOI={10.53433/yyufbed.1350755}, author={Ak, Fermin and Kebiroglu, Mehmet Hanifi}, keywords={Acrylic Acid, FT-IR, HOMO and LUMO, NMR, UV-Vis}, abstract={In 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.}, number={2}, publisher={Van Yuzuncu Yıl University}