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The molecular structure of decamethylferrocene studied by gas phase electron diffraction. Determination of equilibrium conformation and barrier to internal rotation of the ligand rings

Authors
Journal
Journal of Organometallic Chemistry
0022-328X
Publisher
Elsevier
Publication Date
Volume
173
Issue
3
Identifiers
DOI: 10.1016/s0022-328x(00)84784-1

Abstract

Abstract The molecular structure of decamethylferrocene, (η-C 5Me 5) 2Fe, has been determined by gas phase electron diffraction. The FeC and C(Cp)C(Cp) bond distances, 2.064(3) and 1.439(2) Å, respectively, are indistinguishable from those in ferrocene, Cp 2Fe. But, while the equilibrium conformation of gaseous Cp 2Fe is eclipsed ( D 5h ), the equilibrium conformation of (C 5Me 5) 2Fe is staggered ( D 5d ) with a barrier to internal rotation of the ligand rings V 5 = 1.0(0.3) kcal mol −1. And while the CH bonds in Cp 2Fe are bent about 4° out of the plane of the C 5 ring towards the metal atom, the C(Cp)C(Me) bonds in (C 5Me 5) 2Fe are bent 3.4(0.5)° out of the plane in the opposite direction.

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