Application of qtaim and other methods of computational chemistry to the study of anthocyanidins and their complexes
- Estévez Guiance, Laura
- Ricardo Mosquera Castro Director
Universidade de defensa: Universidade de Vigo
Fecha de defensa: 22 de outubro de 2009
- Emilia Iglesias Presidente/a
- María del Carmen Terán Moldes Secretaria
- Ana M. Graña Rodriguez Vogal
- Jesús Rodríguez Otero Vogal
Tipo: Tese
Resumo
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.