Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness

A theoretical model relating the kinetic, mechanistic, and thermodynamics aspects of a chemical reaction is presented. The model is based upon the consistency between the principle of maximum hardness and the Hammond postulate, and it is used to obtain insights about the reaction mechanisms and to d...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-06, Vol.103 (22), p.4398-4403
Main Author: Toro-Labbé, Alejandro
Format: Article
Language:English
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Summary:A theoretical model relating the kinetic, mechanistic, and thermodynamics aspects of a chemical reaction is presented. The model is based upon the consistency between the principle of maximum hardness and the Hammond postulate, and it is used to obtain insights about the reaction mechanisms and to define rate constants in terms of the chemical potential and hardness of activation. An important result is that when both electronic properties are allowed to vary along the reaction coordinate, it is found that the activation process is controlled by the change in chemical potential while the relaxation one is controlled by the change in hardness.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp984187g