Molecular Structure, Geometry Properties, HOMO-LUMO, and MEP Analysis of Acrylic Acid Based on DFT Calculations

Abstract

In this paper, quantum computational chemistry methods were employed to calculate the molecular properties of acyrilic acid. The molecule was optimized at STO-3G basis set using Density Functional Theory (DFT/B3LYP). The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained using DFT. The energy gap of HOMO–LUMO orbitals has been found to be 5.545 eV. Molecular Electrostatic Potential (MEP) surface analyses were also investigated. In addition, the basic crystal structure properties of acrylic acid were shown via the Crystallographic Information File (CIF). A discussion of the fundamental theory was reported behind the characterization methods.