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

  1. Estévez Guiance, Laura
Dirixida por:
  1. Ricardo Mosquera Castro Director

Universidade de defensa: Universidade de Vigo

Fecha de defensa: 22 de outubro de 2009

  1. Emilia Iglesias Presidente/a
  2. María del Carmen Terán Moldes Secretario/a
  3. Ana M. Graña Rodriguez Vogal
  4. Jesús Rodríguez Otero Vogal

Tipo: Tese

Teseo: 304432 DIALNET


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.