Examinando por Materia "DFT reactivity"

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    Density functional based reactivity parameters: Thermodynamic or kinetic concepts?
    (ELSEVIER SCIENCE BV, 2010-03-15) Fuentealba, Patricio; David, Jorge; Guerra, Doris; Universidad EAFIT. Departamento de Ciencias Básicas; Electromagnetismo Aplicado (Gema)
    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 SN2 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. © 2009 Elsevier B.V. All rights reserved.