Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane s­complexes: insights on C-H bond activation (Articolo in rivista)

Type
Label
  • Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane s­complexes: insights on C-H bond activation (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c0cp01743d (literal)
Alternative label
  • A. Bagno, G. Saielli (2011)
    Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane s­complexes: insights on C-H bond activation
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • A. Bagno, G. Saielli (literal)
Pagina inizio
  • 4285 (literal)
Pagina fine
  • 4291 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 13 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Scienze Chimiche dell'Universita` di Padova, Via Marzolo, 1 - 35131 Padova, Italy Istituto per la Tecnologia delle Membrane del CNR, Unita` di Padova, Via Marzolo, 1 - 35131 Padova, Italy. (literal)
Titolo
  • Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane s­complexes: insights on C-H bond activation (literal)
Abstract
  • Relativistic ZORA DFT methods have been employed to predict the NMR properties of methane and methyl hydride complexes of rhodium and iridium. Two of these compounds, the rhodium methane and the iridium methyl hydride complexes, have been recently characterized by NMR spectroscopy. Calculations reveal that relativistic effects are largely responsible of the high shielding observed for the proton and carbon resonances of the methane moiety. The key steps for the reaction mechanism of C-H cleavage catalyzed by both compounds have been investigated at the relativistic level. Although the structure of the intermediates and TSs for the Rh and Ir complexes is rather similar, subtle differences in the energetics are responsible of the different catalytic activity of the two complexes. (literal)
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