A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes (Articolo in rivista)

Type
Label
  • A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes (Articolo in rivista) (literal)
Anno
  • 2001-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/B008863N (literal)
Alternative label
  • Simona Fantacci , Antonio Sgamellotti , Nazzareno Re, Carlo Floriani (2001)
    A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes
    in Journal of the Chemical Society. Dalton Transactions (2001)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Simona Fantacci , Antonio Sgamellotti , Nazzareno Re, Carlo Floriani (literal)
Pagina inizio
  • 1718 (literal)
Pagina fine
  • 1725 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.rsc.org/en/content/articlelanding/2001/dt/b008863n (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 2001 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 11 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Simona Fantacci , Antonio Sgamellotti: Dipartimento di Chimica e Centro Studi CNR per il Calcolo Intensivo in Scienze Molecolari, Università degli Studi di Perugia, I-06123, Perugia, Italy Nazzareno Re: Facoltà di Farmacia, Università G. D'Annunzio, I-66100, Chieti, Italy Carlo Floriani: Institut de Chimie Minérale et Analitique, BCH, Université de Lausanne, CH-1015, Lausanne, Switzerland (literal)
Titolo
  • A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes (literal)
Abstract
  • Density functional calculations have been performed on all complexes involved in the rearrangements undergone by ethylene on the calix[4]arene tungsten fragment. [{p-But-calix[4](O)4}W(?2-C2H4)], which is the starting reactant of the rearrangement process, has been carefully investigated. In order to reduce the computational effort a simplified model of tungsten calix[4]arene has been considered. Preliminary calculations have shown that four vinylate groups reproduce adequately the geometrical, electronic, and bonding parameters of the calix[4]arene ligand so that we have employed the {(C2H3O)4}W fragment to investigate the ethylene rearrangements. Calculated geometrical and thermodynamical data obtained for ethylene rearrangements agree with the experimental X-ray data and the observed reaction trend. (literal)
Prodotto di
Autore CNR

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it