Complete basis set calculations on the tautomerism and protonation of triazoles and tetrazole

Verónica Jiménez, Joel B. Alderete

Resultado de la investigación: Contribución a una revistaArtículo

42 Citas (Scopus)

Resumen

Highly accurate methods CBS-4M and CBS-QB3 and standard DFT/B3LYP calculations were employed to study the tautomerism and protonation of triazoles and tetrazole in gas phase. Throughout this analysis, a remarkable agreement between CBS methods and B3LYP/6-311++G(d,p) calculations was observed. To account for solvation effects on tautomer stabilities and protonation pathways, Polarizable Continuun Method (PCM) calculations at the B3LYP/6-311++G(d,p) level were performed considering four different dielectric constants ranging from ε = 2 to ε = 25. Calculated activation free energies for 1,2-hydrogen shifts suggest the existence of tautomeric equilibriums between the protonated forms of 1,2,3-triazole and the neutral forms of tetrazole as an explanation for the protonation of these molecules in gas phase and solution.

Idioma originalInglés
Páginas (desde-hasta)1-7
Número de páginas7
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen775
N.º1-3
DOI
EstadoPublicada - 13 nov 2006

Áreas temáticas de ASJC Scopus

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

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