Application of qtaim and other methods of computational chemistry to the study of anthocyanidins and their complexes
- Estévez Guiance, Laura
- Ricardo Mosquera Castro Doktorvater/Doktormutter
Universität der Verteidigung: Universidade de Vigo
Fecha de defensa: 22 von Oktober von 2009
- Emilia Iglesias Präsident/in
- María del Carmen Terán Moldes Sekretär/in
- Ana M. Graña Rodriguez Vocal
- Jesús Rodríguez Otero Vocal
Art: Dissertation
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.