FCE - Trabajos de Titulación Post-Grado

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Examinando FCE - Trabajos de Titulación Post-Grado por Autor "Arratia Pérez, Ramiro."

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    Theoretical study on the catalytic bond activation mediated by lanthanide and actinide ions in gas phase
    (Universidad Andrés Bello, 2014) Murillo López, Juliana Andrea; Arratia Pérez, Ramiro.; Facultad de Ciencias Exactas
    The activation of chemical bonds has a great interest in modern chemistry because it makes possible the use of commonly non-reactive molecules, but abundant, as synthetic precursors, among others. Sorne decades ago it was found that metallic ions could activate C-H and C-C bonds, for that so much effort was devoted in studying the activation of hydrocarbons mainly by transition metals. But, due to the unique properties of lanthanides and actinides elements, there is an increased interest in studying how these elements could catalyze, in a more efficient way, the activation of such bonds. So far there have been few theoretical works that have studied in depth the kinetic and thermodynamic of these reactions using sophisticated electronic structure methods including relativistic effects, which determine the chemistry of the lanthanides and actinides. In the present investigation we proposed, by using theoretical and computational relativistic quantum chemistry methodologies, the study and molecular modeling of chemical reactions between lanthanides and actinides ions with small molecules, as simple aliphatic systems, in order to study the catalytic activation of unreactive bonds. Is of special interest the determination of the rate constants and the activation parameters that govern each reaction, as well as the calculation of molecular properties that allow the characterization of the proposed mechanism of each reaction under study.