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Authordc.contributor.authorPérez, Patricia 
Authordc.contributor.authorContreras Ramos, Renato 
Authordc.contributor.authorAizman, Arie 
Cita de ítemdc.identifier.citationJournal of Physical Chemistry, Volumen 100, Issue 50, 2018, Pages 19326-19332
Abstractdc.description.abstractA 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. © 1996 American Chemical Society.
Publisherdc.publisherAmerican Chemical Society
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceJournal of Physical Chemistry
Keywordsdc.subjectEngineering (all)
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleElectrostatic and non-electrostatic contributions to hydrogen bonding and proton transfer in solution phase
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile