Examinando por Autor "Fuentealba, Patricio"

Mostrando 1 - 2 de 2
  • No hay miniatura disponible
    Ítem
    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.
  • No hay miniatura disponible
    Ítem
    Octahedral complexes of the series of actinides hexafluorides AnF 6
    (ELSEVIER SCIENCE BV, 2011-04-29) Perez-Villa, Andrea; David, Jorge; Fuentealba, Patricio; Restrepo, Albeiro; Universidad EAFIT. Departamento de Ciencias Básicas; Electromagnetismo Aplicado (Gema)
    Non-relativistic DFT (PW91, PBE, PB86) geometry optimizations followed by relativistic ZORA single point energy calculations on the neutral hexafluoride complexes of the series of actinides U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr in octahedral symmetry are presented. Bond lengths are in good agreement with available experimental data. Actinide bond length contraction as a function of the atomic number of the central metal atom of up to ˜4% is observed. An approximate inverse relationship is predicted for the bonding energies as a function of the atomic number of the central cation at the two component ZORA//DFT level; pure DFT bonding energies do not exhibit the same pattern. © 2011 Elsevier B.V. All rights reserved.