Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (Articolo in rivista)

Type
Label
  • Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (Articolo in rivista) (literal)
Anno
  • 2002-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/S0009-2614(02)01153-3 (literal)
Alternative label
  • Giacomo Giorgi, Filippo De Angelis, Nazzareno Re, Antonio Sgamellotti, (2002)
    Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Giacomo Giorgi, Filippo De Angelis, Nazzareno Re, Antonio Sgamellotti, (literal)
Pagina inizio
  • 87 (literal)
Pagina fine
  • 92 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0009261402011533 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 364 (literal)
Rivista
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  • 6 (literal)
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  • 1-2 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Giacomo Giorgi, Filippo De Angelis, Antonio Sgamellotti:Dipartimento di Chimica e Istituto CNR di Scienze e Tecnologie Molecolari, Universitá di Perugia, via Elce di Sotto 8, I-06123 Perugia, Italy Nazzareno Re:Facoltá di Farmacia, Universitá G. D'Annunzio, I-66100 Chieti, Italy (literal)
Titolo
  • Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (literal)
Abstract
  • A theoretical investigation has been performed on the oxidative addition reaction pathway involved in the platinum-catalysed hydrosilylation of alkenes, analysing the oxidative addition of SiH4 to a platinum-diphosphine complex, Pt(PH3)2. Static and dynamic density functional calculations have been performed in order to investigate the reaction mechanism and dynamics of the oxidative addition reaction in the considered system. Our results indicate that the oxidative addition is both thermodynamically and kinetically favored and takes place via a reactant-like transition state leading directly to the more thermodynamically stable cis-[PtH(PH3)2-SiH3] square-planar product. (literal)
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