STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF EUGENOL AND 6-BROMOEUGENOL USING DFT CALCULATIONS | ......

The structure-antioxidant activity relationship of eugenol 1 and 6-bromoeugenol 2 was investigated using the DFT approach. First, we used this method to forecast the orbital molecular energies that are credible. The quantum chemical parameters of energy gap, chemical hardness, and Mullikan electronegativity were then determined. The results reveal that the presence of the bromine atom boosts the antioxidant impact, while the electrophilicity index rises as the electronic effect grows. As a result, we can deduce that 6-bromoeugenol 2's antioxidant action is derived from its structure. Our computed results match the experimental data extremely well.

Please see the link :- https://www.ikprress.org/index.php/JACSI/article/view/3848