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Author | dc.contributor.author | Pérez, Patricia | |
Author | dc.contributor.author | Toro Labbé, Alejandro | |
Author | dc.contributor.author | Contreras Ramos, Renato | |
Admission date | dc.date.accessioned | 2018-12-20T14:37:58Z | |
Available date | dc.date.available | 2018-12-20T14:37:58Z | |
Publication date | dc.date.issued | 1999 | |
Cita de ítem | dc.identifier.citation | Journal of Physical Chemistry A, Volumen 103, Issue 50, 2018, Pages 11246-11249 | |
Identifier | dc.identifier.issn | 10895639 | |
Identifier | dc.identifier.other | 10.1021/jp992606j | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/156761 | |
Abstract | dc.description.abstract | A simple model to analyze charge redistribution associated with proton transfer (PT) reaction is derived from a classical ion transport model. The model is applied to the gas-phase acid-base equilibria of alkyl alcohols. Proton transfer is simulated as the motion of a charged particle in an applied external potential defined by the chemical environment of the proton, and represented by the difference in proton affinity (PA) of the conjugated bases RO- and CH3O-; the latter is taken as reference. The electronic chemical potential of transfer accounts for both the amount and direction of charge transfer (CT). The relative acidity for a short series of alkyl alcohols is determined by the difference in proton affinity (ΔPA = PA(RO-) -PA(CH3O-)) of the conjugated bases. The predicted charge transfer is in agreement with the CT pattern obtained from the group hardness and electronegativity analysis. © 1999 American Chemical Society. | |
Lenguage | dc.language.iso | en | |
Publisher | dc.publisher | American Chemical Society | |
Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
Source | dc.source | Journal of Physical Chemistry A | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Título | dc.title | HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile