Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study (Articolo in rivista)

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  • Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.jorganchem.2010.08.035 (literal)
Alternative label
  • Salvi, N.; Belpassi, L.; Zuccaccia, D.; Tarantelli, F.; Macchioni, A. (2010)
    Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study
    in Journal of organometallic chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Salvi, N.; Belpassi, L.; Zuccaccia, D.; Tarantelli, F.; Macchioni, A. (literal)
Pagina inizio
  • 2679 (literal)
Pagina fine
  • 2686 (literal)
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  • NMR-SPECTROSCOPY, ION-Pairing, DFT, Coulomb potential (literal)
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  • 693 (literal)
Rivista
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  • 8 (literal)
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  • 24 (literal)
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  • Dipartimento di Chimica, Universita' degli Studi di Perugia ISTM-CNR, Sezione di Perugia (literal)
Titolo
  • Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study (literal)
Abstract
  • The relative anion-cation orientation in [(NHC) Au(alkene)] BF(4) ion pairs [NHC _ N-Heterocyclic Carbene 1,3-bis(di-iso-propylphenyl)-imidazol-2-ylidene (IPr) and 4,5-dimethyl-N, N'-bis(2,6-diiso-propylphenyl)- imidazol-2-ylidene ((Me)IPr); alkene 4-methyl-1-pentene, 2,3-methyl-2-butene and 4-methylstyrene] has been investigated by combining (19)F, (1)H-HOESY NMR spectroscopy in CD(2)Cl(2) and a detailed analysis of the Coulomb potential of the cationic fragment through DFT calculations. Two main orientations have been found where the anion locates close to the imidazole ring (NHC-side) and close to the olefin (olefin-side). The NHC-side orientation is always predominant (65-83%) while the exact position of the anion in the olefin-side is finely tuned by the nature of olefin substituents. In all cases, the counterion resides far away from the gold site, the latter carrying only a small fraction of the positive charge. (literal)
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