A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes (Articolo in rivista)

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Label
  • A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/C2DT32260A (literal)
Alternative label
  • Ciancaleoni, G.; Belpassi,L.;Tarantelli, F.; Zuccaccia, D.;Macchioni, A. (2013)
    A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes
    in Dalton transactions (2003. Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ciancaleoni, G.; Belpassi,L.;Tarantelli, F.; Zuccaccia, D.;Macchioni, A. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://dx.doi.org/10.1039/C2DT32260A (literal)
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Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • ISTM-CNR, Sezione di Perugia Dipartimento di Chimica, Universita' di Peruga (literal)
Titolo
  • A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes (literal)
Abstract
  • The interionic structure of four gold(i) [small pi]-alkyne ion pairs{,} with general formula [(PR12R2)Au([small eta]2-3-hexyne)]BF4 (R1 = R2 = tBu{,} 1a; R1 = tBu{,} R2 = o-diphenyl{,} 2a; R1 = R2 = 2{,}4{,}6-trimethoxyphenyl{,} 3a; R1 = R2 = 2{,}4-di-tert-butylphenoxy{,} 4a){,} was studied by 19F{,} 1H-HOESY NMR spectroscopy. In all the cases the anion locates mainly close to the alkyne{,} but the degree of specificity of location strongly depends on the P-ligand and it is high for ion pairs bearing poorly electron donating PR12R2 ligands (particularly{,} 4a) and low for ion pairs with strongly electron donating PR12R2 ones (such as 3a). This result is rationalized through relativistic DFT calculations{,} showing that the electronic properties of the P-ligand finely tune the charge accumulation on the alkyne and{,} consequently{,} its ability of attracting the anion. (literal)
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