Abstract:
The antioxidant character of three flavonols (azaleatin, kaempferide and isorhamnetin) has been evaluated at HF/6-31+G level of theory. Thermodynamic parameters like BDE (bond dissociation enthalpy) have been computed, as well as frontier charge density indices. Based on these results, a hierarchy of the antioxidant capacity of OH groups within the three investigated flavonols has been proposed. Also, the atomic charges were computed by using three different approaches.
Keywords:
flavonols, atomic charge, bond dissociation enthalpy, ab initio
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