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  Rational Design of a Confacial Pentaoctahedron: Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex

Walleck, S., Atanasov, M., Schnack, J., Bill, E., Stammler, A., Bögge, H., et al. (2021). Rational Design of a Confacial Pentaoctahedron: Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry – A European Journal, 27(61), 15240-15251. doi:10.1002/chem.202102572.

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chem202102572-sup-0001-misc_information.pdf (Supplementary material), 3MB
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chem202102572-sup-0001-misc_information.pdf
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 Creators:
Walleck, Stephan1, Author
Atanasov, Mihail2, 3, Author              
Schnack, Jürgen4, Author
Bill, Eckhard5, Author
Stammler, Anja1, Author
Bögge, Hartmut1, Author
Glaser, Thorsten1, Author
Affiliations:
1Lehrstuhl für Anorganische Chemie I, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, 33615 Bielefeld, Germany, ou_persistent22              
2Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
3Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad. G. Bontchev Street, Bl.11, 1113 Sofia, Bulgaria, ou_persistent22              
4Fakultät für Physik, Universität Bielefeld, Postfach 100131, 33501 Bielefeld, Germany, ou_persistent22              
5Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34–36, 45470 Mülheim an der Ruhr, Germany, ou_persistent22              

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Free keywords: electronic structures; magnetic properties; polynuclear complexes; supramolecular chemistry
 Abstract: The first confacial pentaoctahedron comprised of transition metal ions namely ZnIIFeIIIAFeIIIBFeIIIAZnII has been synthesized by using a dinucleating nonadentate ligand. The face-sharing bridging mode enforces short ZnII⋅⋅⋅FeIIIA and FeIIIA⋅⋅⋅FeIIIB distances of 2.83 and 2.72 Å, respectively. Ab-initio CASSCF/NEVPT2 calculations provide significant negative zero-field splittings for FeIIIA and FeIIIB with |DA|>|DB| with the main component along the C3 axis. Hence, a spin-Hamiltonian comprised of anisotropic exchange, zero-field, and Zeeman term was employed. This allowed by following the boundary conditions from the theoretical results the simulation in a theory-guided parameter determination with Jxy=+0.37, Jz=−0.32, DA=−1.21, EA=−0.24, DB=−0.35, and EB=−0.01 cm−1 supported by simulations of high-field magnetic Mössbauer spectra recorded at 2 K. The weak but ferromagnetic FeIIIAFeIIIB interaction arises from the small bridging angle of 84.8° being at the switch from anti- to ferromagnetic for the face-sharing bridging mode.

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Language(s): eng - English
 Dates: 2021-07-152021-08-242021-11-02
 Publication Status: Published online
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.202102572
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Title: Chemistry – A European Journal
  Other : Chem. – Eur. J.
  Other : Chem. Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 27 (61) Sequence Number: - Start / End Page: 15240 - 15251 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058