N. Russo, M. Toscano, Nicola Uccella
Jul 15, 2000
Citations
4
Influential Citations
128
Citations
Quality indicators
Journal
Journal of agricultural and food chemistry
Abstract
The conformational behavior, molecular geometry and electronic structure of quercetin were investigated using the semiempirical AM1 and PM3 methods. Results reveal that quercetin has a nonplanar molecular structure, with cross-conjugation occurring at the C ring. Calculations were also performed for quercetin radical species at the OH groups, showing the presence of three radicals in a narrow range of energy. An interpretation of the antioxidative process mechanism, exerted by quercetin as a free radical scavenger, relies on two isoenergetic radicals with extended electronic delocalization between adjacent rings, also having cross-conjugated systems and being affected by the experimental environment influencing their relative order.