Radical scavenging activity characterization of synthetic isochroman-derivatives of hydroxytyrosol: A gas-phase DFT approach

摘要: Abstract Hydroxytyrosol (HT) and a set of synthetic isochroman derivatives HT have been studied with regards to their radical scavenging activity in the gas employing density functional theory (DFT) Becke's 3 Lee Yang Parr (B3LYP) functional. Values molecular descriptors (bond dissociation enthalpy, BDE; ionization potential, IP; proton PDE; affinity, PA; electron transfer energy, ETE; accepting power, ɷ +; donating ɷ −; net electrophilicity, Δɷ±) characterizing hydrogen atom or efficiency test compounds were used. Published experimental findings for same using methods such as Rancimat, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) cation oxygen absorbance capacity discussed. All isochromans predicted be more potent donors than HT, though polarity may affect performance lipidic systems. Present point out that examined prefer scavenge free radicals via instead donation allylic atoms are expected account higher comparison other phenolic antioxidants. The most donor was one bearing two catechol groups which can form stepwise di-quinone then additional subsequent adduct formation. total enthalpy required all donated by appropriate index prediction common descriptors.