☆ 4.0 Article

Density functional based reactivity parameters: Thermodynamic or kinetic concepts?

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)

期刊

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

卷 943, 期 1-3, 页码 127-137

出版社

ELSEVIER

DOI: 10.1016/j.theochem.2009.11.014

关键词

DFT reactivity; Thermodynamics effect; Kinetic effect

类别

Chemistry, Physical

资金

Fondecyt [1080184]
Universidad EAFIT [103-000093]

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Protocol

Reagent

摘要

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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