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

  1. Estévez Guiance, Laura
Supervised by:
  1. Ricardo Mosquera Castro Director

Defence university: Universidade de Vigo

Fecha de defensa: 22 October 2009

Committee:
  1. Emilia Iglesias Chair
  2. María del Carmen Terán Moldes Secretary
  3. Ana M. Graña Rodriguez Committee member
  4. Jesús Rodríguez Otero Committee member

Type: Thesis

Teseo: 304432 DIALNET

Abstract

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.