Using IR spectroscopy methods to confirm the structure of anisaldehyde conformers

The article examines the structure of anisaldehyde conformers corresponding to the global minimum of energy. To determine this structure, the dependence of the energy of the structure model on the dihedral angles of various functional groups was investigated. The obtained models are optimized according to the density functional theory using the three-parameter hybrid functional B3LYP on 6-31+G(d,p) atomic orbitals basis set. The structure of the obtained conformers is validated by a comparative analysis of the theoretical IR spectrum of conformer models, taking into account their population, and the experimental IR spectrum of anisaldehyde.