Effect of the Methyl Group on the Stability and Twistingof Flavonoids
Milene Aparecida Rodrigues de Oliveira (PQ), Keylla Utherdyany Bicalho (PG), Joao Batista Fernandes (PQ)
Abstract: Four flavonoids were theoretically studied trough B3LYP/6-311 ++G** method in order to evaluate the effect of flavonoid structural features on its stability and its ring planarity, applying the dihedral calculation. In this study were evaluated structures with a methyl group at positions 3 and 7 and the presence or not of the glucosyl group. The dihedral angle between AB to C rigns, Huckel charges and intramolecular hydrogen bonds were assigned.
Keywords: flavonoids, DFT, stability.
Pages: 209 – 214 | Full PDF Paper