Concerted proton-coupled electron transfer (PCET) reaction between favipiravir (T-705) and hydroperoxyl radical

PCET mechanisms between pyrazine antiviral drugs, 6-fluoro-3-hydroxypyrazine-2-carboxamide (favipiravir, T-705) and hydroperoxyl radical (HO2•) in N,N-dimethylformamide. The PCET occurs as an intra-complex reaction after the formation of prereactive complex. This reaction was theoretically obtained using the density functional theory (DFT) level with the Becke three-parameter Lee–Yang–Parr functional.

研究吡嗪类抗病毒药物6-氟-3-羟基吡嗪-2-羧酰胺（法匹拉韦，T-705）与过氧自由基（HO2•）在N，N-二甲基甲酰胺中的分子内环状反应机制（PCET）。此反应通过密度泛函理论（DFT）在Becke三参数Lee–Yang–Parr泛函级别上获得理论上的描述。