Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 943, Issue 1-3, Pages 127-137Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2009.11.014
Keywords
DFT reactivity; Thermodynamics effect; Kinetic effect
Categories
Funding
- Fondecyt [1080184]
- Universidad EAFIT [103-000093]
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The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical framework for many empirical chemical concepts. In this work, the relation of some of the proposed indexes with the thermodynamic and kinetic effects on a chemical reaction will be discussed. In order to give a numerical support to the discussion, families of S(N)2 reactions and Diels-Alder reactions have been studied. It is concluded that the theoretical proposed indexes represent neither thermodynamic nor kinetic effects but a combination of both depending on the type of reaction. (C) 2009 Elsevier B.V. All rights reserved.
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