Abstract
Extended-Huckel molecular-orbital calculations for the model systems [W2(cp)2Cl4], [Mo2(cp)2(µ-Cl)2, and [Re2(cp)2Cl2(µ-Cl)2](cp =η-C5H5) were used to analyse the bonding in the three observed, distinct geometries of metal–metal bonded (η-cyclopentadienyl)transition metal dihalide dimers of the general formula [{M(η-C5R5)X2}2], and are supported by He I and He II photoelectron spectra for [W2(η-C5H4Pri)2Cl4] and by a He I photoelectron spectrum for [Mo2(η-C5H4Me)2(µ-Br)4]. The He I and He II photoelectron spectra are also reported for the related complex [Mo2(η-C5H4Pri)2(µ-SMe)4]. The calculations show that the metal d-electron count is the most important factor selecting the observed geometry of [{M(η-C5R5)X2}2](X = Cl or Br) species, but that the extent of metal–metal overlap and non-bonding interactions within the (µ-X)4 linkages of the quadruply bridged isomers must also be considered.
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