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Tanja Asthalter

Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment

Keywords: Plastic Crystals, Nuclear Resonant Scattering, Vibrational Spectroscopy, Density-Functional Theory

Nuclear inelastic scattering provides the unique opportunity to probe vibrational densities of states projected onto a selected Mössbauer isotope. This property can be used to monitor local changes of bonding strengths for particular modes, e.g. across phase transitions. Moreover, the partial vibrational DOS can be simulated in a straightforward way using standard quantum chemical methods.
We present a comparative study of the two ferrocene-based plastic crystals octamethyl ferrocene (OMF) and octamethyl ethinyl ferrocene (OMFA), with particular emphasis on the solid-solid order-disorder transition in OMFA at 240 K. Using nuclear inelastic scattering (NIS), significant changes were observed when approaching and crossing the phase transition. Molecular NIS spectra were calculated using standard hybrid density-functional methods. The relative importance of intra- vs. intermolecular dynamics for the orientational phase transition is discussed.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 220, 07/2006
Pages: 979 - 995

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