Electrostatic and non-electrostatic contributions to hydrogen bonding and proton transfer in solution phase

Patricia Pérez, Renato Contreras, Arie Aizman

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

A combined methodology of semiempirical density functional (DFT) and Hartree-Fock (HF) theories is used to analyze the solution-phase proton-transfer (PT) process in the H2O⋯HX (X = F, Cl, and OH) model systems. Gas-phase PT, hydrogen bonding, ion-pairing, dissociation, and solvent effect are considered as the contributing factors to the solution PT reaction. The H-bonded and ion-pair structures are determined from the proton-transfer potential (PTP) profiles and full geometry optimization, using the Amsterdam density functional (ADF) code. These structures are then used as input to the semiempirical SCRF/CNDO method that incorporates solvent effects. The semiempirical SCRF gas-phase results qualitatively reproduce the experimental trend for the gas-phase proton affinities (PA) (OH- > F- > Cl-). The solution-phase results correctly explain the strong acid character of HCl (pKa < 0) and the weak dissociation of HF (pKa > 0) in water.

Idioma originalInglés
Páginas (desde-hasta)19326-19332
Número de páginas7
PublicaciónJournal of Physical Chemistry
Volumen100
N.º50
EstadoPublicada - 12 dic 1996

Áreas temáticas de ASJC Scopus

  • Ingeniería (todo)
  • Química física y teórica

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