skip to main content
Idioma:

Vinyl−Vinyl Coupling on Late Transition Metals through C−C Reductive Elimination Mechanism. A Computational Study

Ananikov, Valentine P ; Musaev, Djamaladdin G ; Morokuma, Keiji

Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2839-2852 [Periódico revisado por pares]

Washington, DC: American Chemical Society

Texto completo disponível

Citações Citado por
  • Título:
    Vinyl−Vinyl Coupling on Late Transition Metals through C−C Reductive Elimination Mechanism. A Computational Study
  • Autor: Ananikov, Valentine P ; Musaev, Djamaladdin G ; Morokuma, Keiji
  • É parte de: Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2839-2852
  • Notas: istex:765676185450B936B8874671AE8285B0BF9C38E6
    ark:/67375/TPS-LKXK2PZR-L
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: A detailed density functional study was performed for the vinyl−vinyl reductive elimination reaction from bis-σ-vinyl complexes [M(CHCH2)2X n ]. It was shown that the activity of these complexes decreases in the following order:  PdIV, PdII > PtIV, PtII, RhIII > IrIII, RuII, OsII. The effects of different ligands X were studied for both platinum and palladium complexes, which showed that activation barriers for C−C bond formation reaction decrease in the following order:  X = Cl > Br, NH3 > I > PH3. Steric effects induced either by the ligands X or by substituents on the vinyl group were also examined. In addition, the major factors responsible for stereoselectivity control on the final product formation stage and possible involvement of asymmetric coupling pathways are reported. In all cases ΔE, ΔH, ΔG, and ΔG aq energy surfaces were calculated and analyzed. The solvent effect calculation shows that in a polar medium halogen complexes may undergo a reductive elimination reaction almost as easily as compounds with phosphine ligands.
  • Editor: Washington, DC: American Chemical Society
  • Idioma: Inglês;Russo
Links
Voltar para lista de resultados

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.