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Alizarin is anthraquinone with moderate antioxidative capacity. In this work mechanisms of antioxidative activity of alizarin with hydroperoxy and methylperoxy radicals are investigated. All calculations are carried out using B3LYP-D2 method and 6–311+G(d, p) basis set. It is affirmed based on several parameters that hydroxyl group at position 2 is predominant for antiradical activity. PCET mechanism...
Density functional theory (DFT) calculations were performed to estimate the antioxidant activity of purpurin (1,2,4-trihydroxyanthraquinone-9,10-dione), a naturally occurring anthraquinone pigment. All conformations of purpurin and corresponding radicals, anions, and radical cation were analyzed using the M052X/6-311+G(2df,p) level of theory. The most stable rotamer of purpurin involves three internal...
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