A dynamical density functional study of CO migration in the Reppe carbonylation (Articolo in rivista)

Type
Label
  • A dynamical density functional study of CO migration in the Reppe carbonylation (Articolo in rivista) (literal)
Anno
  • 1998-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/S0009-2614(98)00549-1 (literal)
Alternative label
  • F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, C. Floriani (1998)
    A dynamical density functional study of CO migration in the Reppe carbonylation
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, C. Floriani (literal)
Pagina inizio
  • 57 (literal)
Pagina fine
  • 63 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0009261498005491 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 291 (literal)
Rivista
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  • 7 (literal)
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  • 1-2 (literal)
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  • F. De Angelis, N. Re, A. Sgamellotti: Dipartimento di Chimica e Centro di Studio CNR per il Calcolo Intensivo in Scienze Molecolari, Università di Perugia, I-06123 Perugia, Italy A. Selloni, J. Weber:Departement de Chimie Physique, University of Geneva, CH-1211 Geneva 4, Switzerland C. Floriani: Institut de Chimie Minérale et Analytique, University of Lausanne, CH-1015 Lausanne, Switzerland (literal)
Titolo
  • A dynamical density functional study of CO migration in the Reppe carbonylation (literal)
Abstract
  • The migrative insertion of CO into the Ni-CH?CH2 bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni-CH?CH2 bond have been characterized using Cl(CO)2Ni-CH?CH2 as a model compound. Such a reaction has been found exothermic by 16 kJ mol-1, with an energy barrier of 9 kJ mol-1. Dynamic simulations have also been performed on Cl(CO)2Ni-CH?CH2 and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl-carbonyl bond. (literal)
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