Molecular ring rotation in solid ferrocene revisited

The Journal of Chemical Physics
Markus AppelBernd Stühn

Abstract

We report on quasielastic neutron spectroscopy experiments on ferrocene (bis(η(5)-cyclopentadienyl)iron) in its three different crystalline phases: the disordered monoclinic crystalline phase (T > 164 K), the metastable triclinic phase (T < 164 K), and the stable orthorhombic phase (T < 250 K). The cyclopentadienyl rings in ferrocene are known to undergo rotational reorientations for which the analysis of our large data set suggests partially a revision of the known picture of the dynamics and allows for an extension and completion of previous studies. In the monoclinic phase, guided by structural information, we propose a model for rotational jumps among non-equivalent sites in contrast to the established 5-fold jump rotation model. The new model takes the dynamical disorder into account and allows the cyclopentadienyl rings to reside in two different configurations which are found to be twisted by an angle of approximately 30°. In the triclinic phase, our analysis demands the use of a 2-ring model accounting for crystallographically independent sites with different barriers to rotation. For the orthorhombic phase of ferrocene, we confirm a significantly increased barrier of rotation using neutron backscattering spectroscopy. ...Continue Reading

References

Oct 28, 2013·Soft Matter·Stefania PerticaroliAlexei P Sokolov

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Citations

Oct 21, 2016·Physical Chemistry Chemical Physics : PCCP·Markus AppelBernd Stühn
Oct 14, 2016·Chemistry : a European Journal·Stephen P BestChristopher T Chantler

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