Application of qtaim and other methods of computational chemistry to the study of anthocyanidins and their complexes

  1. Estévez Guiance, Laura
Dirigée par:
  1. Ricardo Mosquera Castro Directeur

Université de défendre: Universidade de Vigo

Fecha de defensa: 22 octobre 2009

Jury:
  1. Emilia Iglesias President
  2. María del Carmen Terán Moldes Secrétaire
  3. Ana M. Graña Rodriguez Rapporteur
  4. Jesús Rodríguez Otero Rapporteur
Département:
  1. Química Física

Type: Thèses

Teseo: 304432 DIALNET

Résumé

B3LYP functional and polarizable continuum solvation model (PCM) calculation were applied to describe the prototropic and tautomeric equilibria of the six common anthocyanidins. It was obtained the most populated conformers and tautomers present in the equilibria. Electron densities obtained at that level, analyzed within the formalism of QTAIM, indicated that the electro population distribution for cations, neutral forms and anions is not well described by the Lewis structures usually employed to repreent them.