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- W2014890525 abstract "The mechanism of edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) to scavenge DPPH radical is clarified by density functional theory (DFT) calculations. It is revealed that H-atom-abstraction rather than electron-transfer reaction is involved in the radical-scavenging process of edaravone, and H-atom at position 4 is readily to be abstracted. The C-H bond dissociation enthalpy (BDE) of edaravone is higher than the O-H BDE of alpha-tocopherol, accounting for the activity difference between the two antioxidants. As substituents have little influence on the C-H BDE, 2-pyrazolin-5-one is recognized as the active center for edaravone." @default.
- W2014890525 created "2016-06-24" @default.
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- W2014890525 date "2003-11-01" @default.
- W2014890525 modified "2023-10-08" @default.
- W2014890525 title "A theoretical investigation on DPPH radical-Scavenging mechanism of edaravone" @default.
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- W2014890525 doi "https://doi.org/10.1016/j.bmcl.2003.07.016" @default.
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