Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations.
J Am Chem Soc
; 124(20): 5614-5, 2002 May 22.
Article
em En
| MEDLINE
| ID: mdl-12010015
ABSTRACT
DFT calculations have been performed on the CO adducts of the bivalent lanthanides, Cp(2)M(CO)(x), where M is Eu or Yb and x is 1 or 2, the alkaline earth metallocene Cp(2)Ca(CO), and the methylisocyanide adducts of Yb. The calculated nu(CO) values are in agreement with experiment for Cp(2)M(CO) when M is Ca or Eu, but in striking disagreement when the CO is bound to the metal by way of the carbon atom in CO in the case of Yb. The calculated nu(CO) values for M = Yb are brought into agreement with experiment when the CO is allowed to bond to Cp(2)Yb by way of the oxygen atom.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2002
Tipo de documento:
Article