DFT for exploring the antioxidant potential of homogentisic and orsellinic acids.

ABSTRACT

In recent years, much attention has been focused on the antioxidant potential of different phenolic acids. But still no theoretical investigation is reported on the antioxidant potential of Homogentisic and Orsellinic acids. In this study, computational investigation based on the density functional theory (DFT) has been carried out to understand the antioxidant potential of Homogentisic and Orsellinic acids. The bond dissociation enthalpy (BDE) of O-H, spin densities and electronic properties such as dipole moment, ionization potential, electron affinity, HOMO and LUMO energies, electronegativity, electrophilic index, energy gap, softness and hardness have been calculated. These properties show that both phenolic acids are good antioxidants. Comparison of BDE of Homogentisic and Orsellinic acids with many other phenolic acids also indicate the good antioxidant potential of these compounds. Homogentisic acid has very high antioxidant potential due to the presence of semiquinone structure. This study will be helpful for the better utilization of these compounds in pharmaceutical and food industry.