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Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling

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5th International Conference on Nanotechnologies and Biomedical Engineering (ICNBME 2021)

Part of the book series: IFMBE Proceedings ((IFMBE,volume 87))

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Abstract

In the present study the course of spin transformation in the linear trinuclear [Fe3(bntrz)6(tcnset)6] complex, exhibiting a complete one step transition at T = 318 K, and in the tetranuclear protonated [Fe4(H6L4)]6+ and [Fe4(H8L)]8+ complexes is examined with the aid of DFT single point energy calculations. The suggested approach allowed to explain the peculiarities of spin crossover observed in the [Fe3(bntrz)6(tcnset)6] compound. The DFT study of the energy pattern of the tetranuclear [Fe4(H8L)]8+ complex at low and high temperatures revealed, that upon deprotonation of the complex the number of the FeII ions participating in the spin crossover transformation is reduced from two FeII ions to one.

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Acknowledgment

The support of the National Agency for Research and Development of Moldova (project 20.80009.5007.19) is highly appreciated.

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Authors and Affiliations

  1. Institute of Applied Physics, Academy str. 5, 2028, Chisinau, Moldova

    S. I. Klokishner & O. S. Reu

Authors
  1. S. I. Klokishner
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  2. O. S. Reu
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Correspondence to O. S. Reu .

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Editors and Affiliations

  1. Academy of Sciences of Moldova, Chisinau, Moldova

    Ion Tiginyanu

  2. Department of Microelectronics and Biomedical Engineering, Technical University of Moldova, Chisinau, Moldova

    Victor Sontea

  3. Department of Microelectronics and Biomedical Engineering, Technical University of Moldova, Chisinau, Moldova

    Serghei Railean

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Klokishner, S.I., Reu, O.S. (2022). Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling. In: Tiginyanu, I., Sontea, V., Railean, S. (eds) 5th International Conference on Nanotechnologies and Biomedical Engineering. ICNBME 2021. IFMBE Proceedings, vol 87. Springer, Cham. https://doi.org/10.1007/978-3-030-92328-0_37

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  • DOI: https://doi.org/10.1007/978-3-030-92328-0_37

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-92327-3

  • Online ISBN: 978-3-030-92328-0

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