Mechanistic pathways for the reaction of quercetin with hydroperoxy radical

Study of the molecular structure and chemical reactivity of pinocembrin by DFT calculations

“…These results indicate that the calculated bond distances with DFT model chemistries are very similar to the crystal structure of pinocembrin. In agreement with our results [20] reported that M052-X/6-31+G(d,p) model chemistry successfully reproduces the molecular structure of flavonoids (quercetin).…”

Structure and reactivity of baicalein radical cation

“…As a part of ongoing investigations of flavonoids' molecular structures [22][23][24], this article addresses theoretical research in baicalein's (5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one) radical cation formation and structure. As a step in operating antioxidant mechanism (SET-PT), formation of radical cation is very important to be considered in detail, because its geometrical and electronic features are of importance in this type of flavonoids' radical inhibition pathway.…”

Study of electron transfer mechanism of gallic acid

“…The Collins-Kimball theory is used to correct the rate constant, and k app is calculated as [24]: d app d k k k k k (10) where k is the thermal rate constant, obtained from TST calculations. This constant, k d , for an irreversible bimolecular diffusion-controlled reaction, can be calculated with following equation:…”

“…The second step of this mechanism is characterized by releasing electron from anion formed in the first step, and the corresponding radical is formed [9,10].…”