关键词: 依达拉奉, 超氧阴离子自由基, 密度泛函理论, 过渡态, Marcus理论, 电子转移, 能垒

Abstract: We studied  the reaction mechanism of Edaravone (Eda) scavenging superoxide anion free radical (O·^-₂) in aqueous liquid phase by using M06-2X and MN15 methods of DFT (density functional theory) and SMD (solvation model density) model method of self-consistent reaction field theory. The results show that the reaction of Eda scavenging O·^-₂ has three channels,  which are extraction of H atom by O·^-₂,  addition of O·^-₂ to unsaturated C and single electron transfer from Eda to O·^-₂. The lowest energy barrier of O·^-₂ extracting H reaction is 12.2 kJ/mol, the lowest energy barrier of O·^-₂ addition reaction is 110.2 kJ/mol, the energy barrier of single electron transfer from Eda to O·^-₂ is 408.5 kJ/mol, and the reaction of extracting H has the most advantage. The  reaction of Eda scavenging O·^-₂ is mainly achieved in channel of extracting H in aqueous liquid phase,  and Eda can be used as O·^-₂ free radical scavenger.

Key words: Edaravone,  , superoxide anion free radical,  , density functional theory,  , transition state,  , Marcus theory,  , electron transfer,  , energy barrier