Determination of Antioxidant Activities by Density Function Method of Some Phenolic Compounds

Oxidative stress is implicated in various disease pathologies including cancer, atherosclerosis, hypertension, and cardiovascular disease. Phenolic compounds have antioxidant functions in terms of human health. The tendency of phenolic antioxidants to react with free radicals identifies their antioxidant activity. In this study, HAT, SET-PT and SPLET oxidation mechanisms were modeled in the gas, water and ethanol phases with the DFT // B3LYP method and 6-31+G(d) basis set with 10 phenolic compounds using Spartan 14. Antioxidant activities were ranked by calculated BDE, ETE, PA, IP, PDE and Δ(EHOMO-ELUMO) values according to the obtained data. The antioxidant activity of 2-hexadecyl-2,5,7,8-tetramethylchroman-6-ol, identified as compound 1, was found to be highest in the methods and phases studied when all the results obtained from the calculations made were evaluated