Resumen
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 (APA = 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.
| Idioma original | English |
|---|---|
| Páginas (desde-hasta) | 11221-11226 |
| Número de páginas | 6 |
| Publicación | Journal of Physical Chemistry A |
| Volumen | 103 |
| N.º | 50 |
| Estado | Published - 16 dic 1999 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols. / Pérez, Patricia.
En: Journal of Physical Chemistry A, Vol. 103, N.º 50, 16.12.1999, p. 11221-11226.Resultado de la investigación: Article
TY - JOUR
T1 - HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols
AU - Pérez, Patricia
PY - 1999/12/16
Y1 - 1999/12/16
N2 - 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 (APA = 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.
AB - 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 (APA = 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.
UR - http://www.scopus.com/inward/record.url?scp=28944434705&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:28944434705
VL - 103
SP - 11221
EP - 11226
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 50
ER -