Tesis doctorals> Departament de Química

Estudio teórico de la interacción entre oxígeno molecular y complejos biomiméticos de metales de transición

  • Identification data

    Identifier: TDX:1206
    Handle: https://hdl.handle.net/20.500.11797/TDX1206
    Authors:
    Zapata Rivera, Jhon Enrique
    Abstract:
    The present work deals with the theoretical study of the interaction between molecular O2 and different transition metal biomimetic complexes (LM-O2, M = Cu, Ni, Mn), by means of a computational strategy combining Difference-Dedicated Configuration Interaction (DDCI) calculations and an Orthogonal Valence Bond (OVB) analysis of the ground state wave functions. Two main aspects have been analyzed: (i) the identification of the ground state and the relative position of the low-lying states and (ii) the extension of the charge transfer between the LM and O2 fragments. This strategy is particularly suited for systems presenting an intermediate superoxide/peroxide character, where the experimental assignments raise serious doubts.

  • Others:

    Date: 2013-04-30
    Departament/Institute: Departament de Química Física i Inorgànica Universitat Rovira i Virgili.
    Language: spa
    Identifier: http://hdl.handle.net/10803/119539
    Source: TDX (Tesis Doctorals en Xarxa)
    Author: Zapata Rivera, Jhon Enrique
    Director: Caballol Lorenzo, Rosa Jiménez Calzado, Carmen
    Format: application/pdf 265 p.
    Publisher: Universitat Rovira i Virgili
    Keywords: CASSCF DDCI Transición Metales Biomiméticos Complejos Oxígeno Molecular
    Title: Estudio teórico de la interacción entre oxígeno molecular y complejos biomiméticos de metales de transición
    Subject: 546 - Química inorgànica 544 - Química física

  • Keywords:

    546 - Química inorgànica
    544 - Química física

  • Documents:

    Memoria

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