http://www.cnr.it/ontology/cnr/individuo/prodotto/ID55209
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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- A. Bagno, G. Saielli (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- 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)
- Prodotto di
- Autore CNR
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