Exploration of iron ligand modes in dimeric iron (II) complexes by nuclear resonance scattering

• Published in: Hyperfine interactions Vol. 241; no. 1
• Main Authors: Omlor, Andreas, Lauk, Sergej, Müller, Christina Sophia, Scherthan, Lena, Auerbach, Hendrik, Hochdörffer, Tim, Wolny, Juliusz A., Steinbrügge, Rene, Leupold, Olaf, Sergeev, Ilya, Wille, Hans Christian, Sitzmann, Helmut, Schünemann, Volker
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.12.2020; Springer Nature B.V
• Subjects: 1-6 September 2019; Atomic; Band theory; China; Condensed Matter Physics; Coordination compounds; Crystallography; Dalian; Density functional theory; Dimers; Hadrons; Heavy Ions; Inelastic scattering; Iron; Mathematical analysis; Molecular; Nuclear Physics; Optical and Plasma Physics; Physics; Physics and Astronomy; Proceedings of the International Conference on the Applications of the Mössbauer Effect (ICAME2019); Resonance scattering; Surfaces and Interfaces; Thin Films; Vibrational states; Iron (II) high-spin complexes; Nuclear inelastic scattering; Ferrocenes; Density functional theory calculations
• ISSN: 0304-3843; 1572-9540
• DOI: 10.1007/s10751-019-1663-y

The vibronic properties of two dimeric iron (II) high-spin complexes [ 5 CpFeX] 2 ( 5 Cp = 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.