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

Patricia Pérez, Alejandro Toro-Labbé, Renato Contreras

Research output: Contribution to journalArticle

25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)11246-11249
Number of pages4
JournalJournal of Physical Chemistry A
Volume103
Issue number50
Publication statusPublished - 16 Dec 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols'. Together they form a unique fingerprint.

  • Cite this