DFT study of fisetin radical forms involved in antiradical and antioxidant processes
2010
Marković, Z.S., University of Novi Pazar, Novi Pazar (Serbia). Faculty of Technical Sciences | Dimitrić-Marković, J.M., University of Belgrade, Belgrade (Serbia). Faculty of Physical Chemistry
Fisetin is a naturally occuring flavone-3-ol commonly found in strawberries and other fruits and vegetables. The objective of this study was to theoretically investigate the antioxidant activity of fisetin. The structural and electronic features of fisetin were investigated at the B3LYP/6-311++G** level of theory. Particularly, the interest was focused on the C3', and C4'-OH sites in the B ring and on C3-OH site in the C ring. The calculated bond dissociation enthalpy (BDE) values for all OH sites of fisetin clearly indicated the importance of the B ring and C3' and C4'-OH group. The importance of keto-enol tautomerism has also been considered. The analysis also included the Mulliken spin density distribution for the radicals formed after H-removal on each OH site. The results showed the higher values of the BDE on the C7-OH and C3-OH sites.
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