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The average local ionization energy and Fukui function of quercetine

Reactive oxygen species (ROS), oxygen-centred free radicals such as superoxide radical anions (O2•ˉ) and the hydroxyl (•OH), alkoxyl (RO•) or hydroperoxyl radical (•OOH), are responsible for a number of illnesses including cardiovascular diseases, diabetes, cancers, DNA damage and mutations as well as cell aging [1]. Radical scavenging properties of natural polyphenols such as quercetine play an important role in prevention of oxidative stress by radical-trapping reaction [1, 2]. The main reactive forms of guercetin in physiological conditions are the neutral molecule and the two of his anions, generated by dissociation of 4’-OH and 7-OH groups. Here, the DFT study of electron donor reactive sites of the quercetin neutral molecule and the corresponding anions is presented. The local reactivity descriptors, average local ionization energy Ī(r) and electron donor Fukui function f ˉ(r) were calculated using LC-PBE/6-311++G** level of theory in the gas-phase. The obtained results could be of importance in studies of antioxidant reaction mechanisms [3] for quercetine and the corresponding anion molecules.

Average local ionization energy ; Fukui function ; quercetine

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