Unusual intramolecular interactions in Ru3(CO)12: experimental and theoretical electron density (Abstract/Poster in atti di convegno)

Type
Label
  • Unusual intramolecular interactions in Ru3(CO)12: experimental and theoretical electron density (Abstract/Poster in atti di convegno) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Alternative label
  • Bertolotti, F.; Forni, A.; Gervasio, G.; Marabello, D. (2009)
    Unusual intramolecular interactions in Ru3(CO)12: experimental and theoretical electron density
    in Sagamore XVI, Santa Fe, New Mexico (USA)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bertolotti, F.; Forni, A.; Gervasio, G.; Marabello, D. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto
  • The presence of weak intramolecular C???C interactions among the axial carbonyl groups in Ru3(CO)12, previously detected by topological analysis of the 120 K X-ray derived charge density, has been confirmed by theoretical calculations on a cluster comprising several Ru3(CO)12 molecules placed at crystallographic positions, as well as by further accurate experimental determinations at 298 and 100 K. The importance of including the crystalline environment in the theoretical approach to reproduce such weak intramolecular interactions has been stressed. This result confirms the multipole approach as an efficient and sensitive tool to extract fine details of electron density distributions. (literal)
Titolo
  • Unusual intramolecular interactions in Ru3(CO)12: experimental and theoretical electron density (literal)
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