Application of qtaim and other methods of computational chemistry to the study of anthocyanidins and their complexes
- Ricardo Mosquera Castro Zuzendaria
Defentsa unibertsitatea: Universidade de Vigo
Fecha de defensa: 2009(e)ko urria-(a)k 22
- Emilia Iglesias Presidentea
- María del Carmen Terán Moldes Idazkaria
- Ana M. Graña Rodriguez Kidea
- Jesús Rodríguez Otero Kidea
Mota: Tesia
Laburpena
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.