Molecular Basis of LFER. Simple Model for the Estimation of Brønsted Exponent in Acid-Base Catalysis

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Title:Molecular Basis of LFER. Simple Model for the Estimation of Brønsted Exponent in Acid-Base Catalysis
Creators:
Ponec, Robert
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 69, 12, pp. 2121-2133
Uncontrolled Keywords:Brønsted equation, Analytic model, Proton transfer, Acidity, Brønsted acids

Abstract

A simple model was proposed allowing to estimate the Brønsted exponents in acid-base catalysis on the basis of the p<i>K</i> values of the species participating in the proton transfer process. The approach was tested using the experimental data on the basically catalyzed halogenation of carbonyl compounds and on the proton removal from nitroalkanes. It has been shown that the model is able to reproduce the Brønsted exponents not only in the case of "ordinary" Brønsted plots with the slope within the expected range 0-1 but also for unusual plots with negative slopes. In addition, the proposed model opens the possibility of calculation of the activation energies of a given proton transfer reaction and also provides straightforward theoretical justification for the validity of the Hammond postulate in these reactions. <p>

Title:Molecular Basis of LFER. Simple Model for the Estimation of Brønsted Exponent in Acid-Base Catalysis
Creators:
Ponec, Robert
Uncontrolled Keywords:Brønsted equation, Analytic model, Proton transfer, Acidity, Brønsted acids
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:69
Number:12
Page Range:pp. 2121-2133
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20042121UNSPECIFIED
ID Code:2325
Item Type:Article
Deposited On:06 Feb 2009 17:17
Last Modified:06 Feb 2009 16:17

Citation

Ponec, Robert (2004) Molecular Basis of LFER. Simple Model for the Estimation of Brønsted Exponent in Acid-Base Catalysis. Collection of Czechoslovak Chemical Communications, 69 (12). pp. 2121-2133. ISSN 0010-0765

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