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Hyperfine Interactions

, Volume 226, Issue 1–3, pp 237–241 | Cite as

Effect of pseudohalides in pentadentate-iron(III) complexes studied by DFT and Mössbauer spectroscopy

  • M. Wolff
  • C. Krüger
  • P. Homenya
  • L. Heyer
  • R. Saadat
  • B. Dreyer
  • D. Unruh
  • T. Meyer
  • G. Klingelhoefer
  • L. Rissing
  • R. Sindelar
  • Y. Ichiyanagi
  • F. Renz
Article
  • 227 Downloads

Abstract

Mononuclear iron complexes in which the iron(III) ion is coordinated by a pentadentate Schiff base ligand L5 with two phenolate, two imino and one amino group can exhibit a spin crossover. In this contribution experimental results are presented for complexes with cyanate and thiocyanate as co-ligands. Furthermore, theoretical results of quantum chemical calculations of energies and entropies for the low-spin and high-spin state are shown and compared with Mössbauer results. We also demonstrate how the ligand field of the monodentate co-ligand influences the spin crossover energies and entropies in [FeIIIL5NCY] complexes.

Keywords

Spin crossover DFT calculations Schiff base ligand 

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Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  • M. Wolff
    • 1
  • C. Krüger
    • 1
  • P. Homenya
    • 1
  • L. Heyer
    • 1
  • R. Saadat
    • 1
  • B. Dreyer
    • 1
    • 4
  • D. Unruh
    • 1
  • T. Meyer
    • 1
  • G. Klingelhoefer
    • 2
  • L. Rissing
    • 3
  • R. Sindelar
    • 4
  • Y. Ichiyanagi
    • 5
  • F. Renz
    • 1
  1. 1.Institut für Anorganische ChemieLeibniz Universität HannoverHannoverGermany
  2. 2.Institut für Anorganische Chemie und Analytische ChemieJohannes Gutenberg-Universität MainzMainzGermany
  3. 3.Institut für MikroproduktionstechnikLeibniz Universität HannoverGarbsenGermany
  4. 4.Hochschule HannoverHannoverGermany
  5. 5.Department of Physics, Graduate School of EngineeringYokohama National UniversityYokohamaJapan

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