DFT studies on antioxidant mechanisms, electronic properties, spectroscopic (FT-IR and UV) and NBO analysis of C-glycosyl flavone, an isoorientin

摘要: Abstract The relationship between structure and electronic properties of isoorientin, a C-glycoside flavone is investigated to relate its radical scavenging activity using molecular descriptors. To elucidate the antioxidant polyphenolics, three mechanisms namely hydrogen atom transfer (HAT), single electron transfer–proton (SET–PT) sequential proton-loss electron-transfer (SPLET) are employed. In gas-phase, O H bond dissociation enthalpies (BDE), ionization potential (IP), proton (PDE), affinity (PA) enthalpy (ETE) computed correlated relevant potency title compound employing DFT/6-311G(d,p) protocol. theoretically simulated FT-IR UV–visible absorption spectra have been compared with experimental data. Based on absorbed UV TD-DFT calculations, assignment bands carried out. addition, formation intramolecular most possible interaction sites explained by natural orbital (NBO) analysis.