Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
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Tanja Asthalter
Abstract
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.
© by Oldenbourg Wissenschaftsverlag, München
Articles in the same Issue
- Preface: Wolf Weyrich – a biography
- Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order
- Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method
- Crystal Spectrometers for Compton Scattering Studies
- Compton Profiles of Hydrated Na+ and F- Ions
- Wigner Functions and Bond Orders
- Structural and Magnetic Properties of [Mn3(C2H3O2)6(H2O)4]· 2(C2H5NO2)· 2(H2O)
- Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
- On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
- Generalized Hybrid Orbitals in the FA-ADMA Method
- Density-Matrix Study of the Hydrogen-Antihydrogen Molecule
- The Role of the Lone Pairs in Hydrogen Bonding
- Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
Articles in the same Issue
- Preface: Wolf Weyrich – a biography
- Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order
- Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method
- Crystal Spectrometers for Compton Scattering Studies
- Compton Profiles of Hydrated Na+ and F- Ions
- Wigner Functions and Bond Orders
- Structural and Magnetic Properties of [Mn3(C2H3O2)6(H2O)4]· 2(C2H5NO2)· 2(H2O)
- Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
- On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
- Generalized Hybrid Orbitals in the FA-ADMA Method
- Density-Matrix Study of the Hydrogen-Antihydrogen Molecule
- The Role of the Lone Pairs in Hydrogen Bonding
- Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
