Title of article :
Where is the positive charge of flavylium cations?
Author/Authors :
Estévez، نويسنده , , Laura and Mosquera، نويسنده , , Ricardo A.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2008
Abstract :
B3LYP/6-31++G(d,p) electron densities for flavylium and pelargonidin cations analyzed with the quantum theory of atoms in molecules indicate that the distribution of the global positive charge is not well represented by the resonance model. Hydrogens display more than 60% of this charge and the C–O–C unit is slightly negative. If resonance structures are interpreted as exclusively due to π-electron densities the most significant for the flavylium cation would be those leaving a positive charge on C2, whereas those leaving a positive charge on C4′ and C7 would be the best descriptors of the π-electron density for the pelargonidin cation.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters