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

  1. Estévez Guiance, Laura
unter der Leitung von:
  1. Ricardo Mosquera Castro Doktorvater/Doktormutter

Universität der Verteidigung: Universidade de Vigo

Fecha de defensa: 22 von Oktober von 2009

Gericht:
  1. Emilia Iglesias Präsident/in
  2. María del Carmen Terán Moldes Sekretär/in
  3. Ana M. Graña Rodriguez Vocal
  4. Jesús Rodríguez Otero Vocal

Art: Dissertation

Teseo: 304432 DIALNET

Zusammenfassung

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.