STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF EUGENOL AND 6-BROMOEUGENOL USING DFT CALCULATIONS
RADIA MAHBOUB *
Department of Chemistry, Faculty of Sciences, University of Tlemcen, B.P. 119, Tlemcen, 13 000, Algeria
*Author to whom correspondence should be addressed.
Abstract
We used the DFT method to study the structure-antioxidant activity relationship of eugenol 1 and 6-bromoeugenol 2. First, we employed this method to predict the reliable orbital molecular energies. Then, we calculated the quantum chemical parameters: energy gap, chemical hardness, and Mullikan electronegativity. The results show that the presence of the bromine atom increases the antioxidant effect and the electrophilicity index increases with electronic effect. So, we can conclude that the antioxidant activity in 6-bromoeugenol 2 is generated by its structure. Our calculated results agree very well with the experimental data.
Keywords: 6-Bromoeugenol, DFT (Density Functional Theory), electrophilicity index