The main component of clove oil (Eugeina caryophyllata), Eugenol (4-allyl-2-methoxy phenol) is a phenolic compound. Among many natural and synthetic antioxidants compounds, mono and polyphenols have been the focus of both experimental and computational research on the mechanism of free radical scavenging. A series of eugenol derivatives have been studied for their antioxidant properties.
Electronic parameters such as energy of highest occupied molecular orbital (HOMO), energy of lowest occupied molecular orbital (LUMO), the energy gap (ELUMO – EHOMO), dipole moment and atomic charges were calculated using PM3 semi-empirical method. A correlation between these parameters related to structure and antioxidant activity of eugenol derivatives has been established. These results have been used to design new more effective eugenol derivatives as potential antioxidants.
Key words: Antioxidants, eugenol, polyphenols, computational study, semi-empirical method.