Theoretical calculations on the tautomerism of uric acid in gas phase and aqueous solution

Verónica Jiménez, Joel B. Alderete

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

16 Citas (Scopus)

Resumen

Computational calculations at B3LYP/6-31++G(d,p) level were employed in the study of the predominant tautomeric forms or uric acid (UA) in gas phase and aqueous solution. The triketo form of UA was identified as the most stable tautomer in both cases, whereas monohydroxy species appear to be of minor importance. Deprotonation studies performed over the most stable tautomeric forms of UA in aqueous solution revealed that the proton loss must occur on a monohydroxy tautomer in order to account for the experimental pKa1 of UA and lead to the most stable monoanionic tautomer in solution.

Idioma originalInglés
Páginas (desde-hasta)209-214
Número de páginas6
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen755
N.º1-3
DOI
EstadoPublicada - 15 sep 2005

Áreas temáticas de ASJC Scopus

  • Bioquímica
  • Física de la materia condensada
  • Química física y teórica

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