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Hyperfine Interactions

, 239:22 | Cite as

Nuclear inelastic scattering studies of a 1D- polynuclear spin crossover complex of Fe(II) urea-triazoles

  • J. A. Wolny
  • S. Sakshath
  • K. Jenni
  • L. Scherthan
  • H. Auerbach
  • H.-C. Wille
  • A.-M. Li
  • C. von Malotki
  • E. Rentschler
  • V. Schünemann
Article
  • 79 Downloads
Part of the following topical collections:
  1. Proceedings of the International Conference on the Applications of the Mössbauer Effect (ICAME 2017), Saint-Petersburg, Russia, 3-8 September 2017

Abstract

The partial density of vibrational states (pDOS) of the low-spin isomer of the tosylate salt of [Fe{(N-Propyl)-N-(1,2,4-triazole-4-yl-urea)}3]2+ was determined by nuclear inelastic scattering experiments performed at 8 K. The pDOS features a rich band structure from 320 to 500 cm−1, characteristic of the low spin state of the complex. Density functional theory calculations (B3LYP/CEP-31G) were used to assign molecular modes to the experimentally observed peak in the pDOS.

Keywords

Nuclear inelastic scattering Spin crossover Molecular magnetism Density functional theory 

Notes

Acknowledgments

This work has been supported by the German Ministry of Research (BMBF) and the German Science foundation (DFG) via the collaborative research initiative Spin + X. J.A.W. and V.S. acknowledge support of the research initiative NANOKAT and the German Federal Ministry of Education and Research (BMBF) and are grateful to the Allianz für Hochleistungsrechnen Rheinland-Pfalz (AHRP) for providing CPU-time within the project TUK-SPINPLUSVIB.

Supplementary material

10751_2018_1496_MOESM1_ESM.zip (2.1 mb)
(ZIP 2.06 MB)

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  • J. A. Wolny
    • 1
  • S. Sakshath
    • 1
  • K. Jenni
    • 1
  • L. Scherthan
    • 1
  • H. Auerbach
    • 1
  • H.-C. Wille
    • 2
  • A.-M. Li
    • 3
  • C. von Malotki
    • 3
  • E. Rentschler
    • 3
  • V. Schünemann
    • 1
  1. 1.Department of PhysicsTechnische Universität KaiserslauternKaiserslauternGermany
  2. 2.Deutsches Elektronen-SynchrotronHamburgGermany
  3. 3.Institute of Inorganic and Analytical of ChemistryUniversity of MainzMainzGermany

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