Antioxidant behavior of mearnsetin and myricetin flavonoid compounds--a DFT study.

  title={Antioxidant behavior of mearnsetin and myricetin flavonoid compounds--a DFT study.},
  author={Karthik Sadasivam and Rathinam Kumaresan},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  volume={79 1},
The molecular characteristics of two naturally occurring flavonoid compounds mearnsetin and myricetin have been computed using density functional theory (DFT) approach with B3LYP/6-311G(d,p) level of theory. The computation and analysis of bond dissociation enthalpy magnitudes for all the OH sites for both the compounds clearly denotes the contribution of the B-ring for the antioxidant activity. The analysis has also indicated the higher values of BDE on the C5-OH radical species in both the… CONTINUE READING


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