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
Fermin Ak, Hanifi Kebiroglu
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.
Topics & Concepts
HOMO/LUMOBasis setMolecular orbitalDensity functional theoryMoleculeFourier transform infrared spectroscopyAtomic orbitalChemistrySpectroscopyBand gapChemical shiftReactivity (psychology)Physical chemistryInfraredComputational chemistryMaterials sciencePhysicsOrganic chemistryOpticsQuantum mechanicsOptoelectronicsPathologyMedicineAlternative medicineElectronNonlinear Optical Materials ResearchFree Radicals and AntioxidantsMolecular spectroscopy and chirality