HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols

Patricia Pérez, Alejandro Toro-Labbé, Renato Contreras

Resultado de la investigación: Article

25 Citas (Scopus)

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 (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.

Idioma originalEnglish
Páginas (desde-hasta)11246-11249
Número de páginas4
PublicaciónJournal of Physical Chemistry A
Volumen103
N.º50
EstadoPublished - 16 dic 1999

Huella dactilar

acid base equilibrium
Protons
Charge transfer
alcohols
Gases
charge transfer
Alcohols
vapor phases
protons
affinity
Proton transfer
Electronegativity
Chemical potential
Charged particles
Acidity
Acid-Base Equilibrium
hydroxysuccinimidyl-4-azidobenzoate
Hardness
acidity
Ions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Pérez, Patricia ; Toro-Labbé, Alejandro ; Contreras, Renato. / HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols. En: Journal of Physical Chemistry A. 1999 ; Vol. 103, N.º 50. pp. 11246-11249.
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HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols. / Pérez, Patricia; Toro-Labbé, Alejandro; Contreras, Renato.

En: Journal of Physical Chemistry A, Vol. 103, N.º 50, 16.12.1999, p. 11246-11249.

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

AU - Toro-Labbé, Alejandro

AU - Contreras, Renato

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 (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.

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 (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.

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