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

• Autores: Laura Estévez Guiance
• Directores de la Tesis: Ricardo Mosquera Castro (dir. tes.)
• Lectura: En la Universidade de Vigo ( España ) en 2009
• Idioma: inglés
• Tribunal Calificador de la Tesis: Emilia Iglesias (presid.), María del Carmen Terán Moldes (secret.), Ana M. Graña Rodriguez (voc.), Jesús Rodríguez Otero (voc.)
• Materias:
  • Física
    • Química física
      • Teoría cuántica
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• Resumen

  • 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.