Tesis doctorals> Departament de Química

Computational study of c-h bond cleavage and c-c bond formation processes catalyzed by transition metal complexes

  • Identification data

    Identifier: TDX:1043
    Handle: https://hdl.handle.net/20.500.11797/TDX1043
    Authors:
    Locati, Abel Jean Serge
    Abstract:
    The first part of the thesis is mainly devoted to the mechanism of a C-H activation reaction by a niobium complex. The mechanism of C-H bond activation of benzene by the TpMe2NbCH3-(c-C3H5)-(MeCCMe) complex was rationalized. The key intermediate is an unusual 2-cyclopropene complex. We rationalized the selectivities obtained for the activation of several alkylaromatics by the 2-cyclopropene niobium complex. The intriguing role of the alkyne ligand of the same complex, and its possible role in the migration processes, was investigated. In the second part of the thesis, we focused on the silicon based cross-coupling. The results suggest than the transmetalation is easier after phosphine dissociation, and in presence of the bromide ligand on the palladium. The beneficial effect of dibenzylideneacetone on the coupling was clarified.

  • Others:

    Date: 2012-03-09
    Departament/Institute: Departament de Química Física i Inorgànica Universitat Rovira i Virgili.
    Language: eng
    Identifier: http://hdl.handle.net/10803/79120
    Source: TDX (Tesis Doctorals en Xarxa)
    Author: Locati, Abel Jean Serge
    Director: Maseras Cuní, Feliu
    Format: application/pdf 166 p.
    Publisher: Universitat Rovira i Virgili
    Keywords: Acoplament creuat C-C activació C-H Catàlisi homogènia Química computacional
    Title: Computational study of c-h bond cleavage and c-c bond formation processes catalyzed by transition metal complexes
    Subject: 544 - Química física

  • Keywords:

    544 - Química física

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