Site-selective detection of vibrational modes of an iron atom in a trinuclear complex
| Autor: | S. Rackwitz, Atanu Banerjee, Hans-Jörg Krüger, Kai Schlage, Isabelle Faus, Harald Kelm, Hans-Christian Wille, Volker Schünemann, Juliusz A. Wolny |
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| Rok vydání: | 2016 |
| Předmět: |
Nuclear and High Energy Physics
010405 organic chemistry Forward scatter Chemistry Inelastic scattering 010402 general chemistry Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Ferrous Ion Crystallography Octahedron Molecular vibration Atom Density functional theory Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Hyperfine Interactions. 237 |
| ISSN: | 1572-9540 0304-3843 |
| DOI: | 10.1007/s10751-016-1283-8 |
| Popis: | Nuclear inelastic scattering (NIS) experiments on the trinuclear complex [57Fe{L-N4(CH2Fc)2} (CH3CN)2](ClO4)2 have been performed. The octahedral iron ion in the complex was labelled with 57Fe and thereby exclusively the vibrational modes of this iron ion have been detected with NIS. The analysis of nuclear forward scattering (NFS) data yields a ferrous low-spin state for the 57Fe labelled iron ion. The simulation of the partial density of states (pDOS) for the octahedral low-spin iron(II) ion of the complex by density functional theory (DFT) calculations is in excellent agreement with the experimental pDOS of the complex determined from the NIS data obtained at 80 K. Thereby it was possible to assign almost each of the experimentally observed NIS bands to the corresponding molecular vibrational modes. |
| Databáze: | OpenAIRE |
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