Predicting the activity of methoxyphenol derivatives antioxidants: I. Structure and reactivity of methoxyphenol derivatives, a DFT approach

A series of 2-Methoxyphenols has been studied by DFT calculations at the M05-2X /6–31+(d, p) and LC-ωPBE/ 6–31+(d, p) levels in gas and in solvents phases. Their global reactivity descriptors have been calculated in the framework of conceptual DFT. Both functionals show similar classification of the set of molecules, according to the values of the hardness and chemical potential driving the tendency to lose an electron. These properties will be used in a following study [1] of the reactivity of these molecules as antioxidant, in gas and solvent phases.