Exploration of iron ligand modes in dimeric iron (II) complexes by nuclear resonance scattering
| Autor: | Sergej Lauk, Hans-Christian Wille, Christina S. Müller, Helmut Sitzmann, Olaf Leupold, Tim Hochdörffer, Volker Schünemann, Juliusz A. Wolny, René Steinbrügge, Ilya Sergeev, Andreas Omlor, Hendrik Auerbach, Lena Scherthan |
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| Rok vydání: | 2020 |
| Předmět: |
Nuclear and High Energy Physics
Materials science 010308 nuclear & particles physics Ligand Scattering Nuclear resonance Inelastic scattering Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Crystallography Molecular vibration 0103 physical sciences Density functional theory Physical and Theoretical Chemistry 010306 general physics |
| Zdroj: | Hyperfine Interactions. 241 |
| ISSN: | 1572-9540 0304-3843 |
| DOI: | 10.1007/s10751-019-1663-y |
| Popis: | The vibronic properties of two dimeric iron (II) high-spin complexes [5CpFeX]2 (5Cp = Pentaisopropyl-cyclopentadienyl, X = OH-(1), Br-(2)) have been studied using nuclear inelastic scattering (NIS). In order to assign the experimentally observed bands to the particular modes, theoretical calculations using density functional theory (DFT) have been performed based on the structural data obtained by X-ray crystallography. The calculated partial density of vibrational states (pDOS) reproduces the experimental data. Thus, we were able to assign almost each of the experimentally observed NIS bands to their corresponding molecular vibrational modes. |
| Databáze: | OpenAIRE |
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