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 ROand 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 (∆PA ) 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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