Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study (Articolo in rivista)

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  • Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: 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
  • 10.1021/om011027+ (literal)
Alternative label
  • De Angelis F., Sgamellotti A., Re N. (2002)
    Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study
    in Organometallics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • De Angelis F., Sgamellotti A., Re N. (literal)
Pagina inizio
  • 2036 (literal)
Pagina fine
  • 2040 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/om011027%2B (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 21 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Filippo De Angelis and Antonio Sgamellotti: Istituto CNR di Scienze e Tecnologie Molecolari c/o Dipartimento di Chimica, Università di Perugia, I-06123 Perugia, Italy Nazzareno Re: Facoltà di Farmacia, Università G. D'Annunzio, I-06100 Chieti, Italy (literal)
Titolo
  • Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study (literal)
Abstract
  • We have carried out a theoretical study of the migratory insertion step in the cationic Ni(II) [(dppp)Ni(CH3)(CO)]+ complex by means of both static and dynamic density functional methods to shed light on the mechanistic aspects of the migratory insertion and in particular on the role played by five-coordinate species. We find the addition-insertion pathway, taking place via a five-coordinate complex, to be thermodynamically and kinetically favored, with a highest energy barrier of 7.9 kcal mol-1, in agreement with the experimental data. Dynamics simulations have shown that the migratory insertion reaction takes place by a methyl attack on the resting carbonyl group. (literal)
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