Semiempirical molecular modeling into quercetin reactive site: structural, conformational, and electronic features.

@article{Russo2000SemiempiricalMM,
  title={Semiempirical molecular modeling into quercetin reactive site: structural, conformational, and electronic features.},
  author={N. Russo and M. Toscano and N. Uccella},
  journal={Journal of agricultural and food chemistry},
  year={2000},
  volume={48 8},
  pages={
          3232-7
        }
}
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… Expand
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