The following article discusses the antioxidant properties of mandelic acid and its hydroxy and methoxy derivatives. The antioxidant capacity of these compounds is determined by DPPH, FRAP, CUPRAC and ABTS. The mechanisms underlying the antioxidant properties are described by BDE, IP, PDE, ETE and PA calculation method values and referenced to experimental data. Thermochemistry, HOMO/LUMO energies, dipole moments, charge distribution, IR, RAMAN, NMR frequencies, binding lengths and angles were calculated using the B3LYP method and the 6-311++G(d,p) basis set. The structure of mandelic acid and its derivatives was determined experimentally using IR and RAMAN spectroscopy.
Keywords: DFT calculations; NBO; antioxidant assays; mandelic acid; spectroscopy.