Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques (Articolo in rivista)

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  • Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ic100313j (literal)
Alternative label
  • Rossin, Andrea; Gutsul, Evgenii I.; Belkova, Natalia V.; Epstein, Lina M.; Gonsalvi, Luca; Lledos, Agusti; Lyssenko Konstantin A.; Peruzzini, M.; Shubina, Elena S.; Zanobini, Fabrizio (2010)
    Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques
    in Inorganic chemistry; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rossin, Andrea; Gutsul, Evgenii I.; Belkova, Natalia V.; Epstein, Lina M.; Gonsalvi, Luca; Lledos, Agusti; Lyssenko Konstantin A.; Peruzzini, M.; Shubina, Elena S.; Zanobini, Fabrizio (literal)
Pagina inizio
  • 4343 (literal)
Pagina fine
  • 4354 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 49 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • ICCOM-CNR; INEOS-RAS Moscow, Russia; UAB Barcelona, Spain (literal)
Titolo
  • Mechanistic study of the protonation of [(k3-P,P,P-NP3)Ir(H)3] [NP3 = N(CH2CH2PPh2)3] by HBF4 and fluorinated alcohols through combined NMR, IR and DFT techniques (literal)
Abstract
  • The novel iridium(III) hydride [(?3-P,P,P-NP3)IrH3] [NP3 = N(CH2CH2PPh2)3] was synthesized and characterized by spectroscopic methods and X-ray crystallography. Its reactivity with strong (HBF4) and medium-strength [the fluorinated alcohols 1,1,1-trifluoroethanol (TFE) and 1,1,1,3,3,3-hexafluoroisopropanol (HFIP)] proton donors was investigated through low-temperature IR and multinuclear NMR spectroscopy. In the case of the weak acid TFE, the only species observed in the 190-298 K temperature range was the dihydrogen-bonded adduct between the hydride and the alcohol, while with the stronger acid HBF4, the proton transfer was complete, giving rise to a new intermediate [(?3-P,P,PNP3)IrH4].With a medium-strength acid like HFIP, two different sets of signals for the intermediate species were observed besides dihydrogen bond formation. In all cases, the final reaction product at ambient temperature was found to be the stable dihydride [(?4-NP3)IrH2], after slow molecular dihydrogen release. The nature of the short-living species was investigated with the help of density functional theory calculations at the M05-2X//6-31þþG(df,pd) level of theory (literal)
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