화학공학소재연구정보센터
Chemical Physics Letters, Vol.451, No.1-3, 121-126, 2008
Where is the positive charge of flavylium cations?
B3LYP/6-31++G(d,p) electron densities for flavyliurn 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 pi-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 pi-electron density for the pelargonidin cation. (C) 2007 Elsevier B.V. All rights reserved.