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

Authors : Fermin Ak, Mehmet Hanifi Kebiroglu

Pages : 438-446

Doi:10.53433/yyufbed.1350755

View : 45 | Download : 43

Publication Date : 2024-08-31

Article Type : Research Paper

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.
Keywords : Akrilik Asit, FT IR, HOMO ve LUMO, NMR, UV Vis