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, Glaser T (2021)
Chemistry - A European Journal .

Zeitschriftenaufsatz | E-Veröff. vor dem Druck | Englisch
 
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Abstract / Bemerkung
The first confacial pentaoctahedron comprised of transition metal ions namely Zn II Fe III A Fe III B Fe III A Zn II has been synthesized using a dinucleating nonadentate ligand. The face-sharing bridging mode enforces short Zn II Fe III A and Fe III A Fe III B distances of 2.83 and 2.72 A, respectively. Ab-initio CASSCF/NEVPT2 calculations provide significant negative zero-field splittings for Fe III A and Fe III B with \ D A \ > \ D B \ with the main component along the C 3 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 J xy =+0.37, J z =-0.32, D A =-1.21, E A =-0.24, D B =-0.35, and E B =-0.01 cm -1 supported by simulations of high-field magnetic Mossbauer spectra recorded at 2 K. The weak but ferromagnetic Fe III A Fe III B interaction arises from the small bridging angle of 84.8° being at the switch from anti- to ferromagnetic for the face-sharing bridging mode. © 2021 Wiley-VCH GmbH.
Erscheinungsjahr
2021
Zeitschriftentitel
Chemistry - A European Journal
eISSN
1521-3765
Page URI
https://pub.uni-bielefeld.de/record/2957227

Zitieren

Walleck S, Atanasov M, Schnack J, et al. Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry - A European Journal . 2021.
Walleck, S., Atanasov, M., Schnack, J., Bill, E., Stammler, A., Bögge, H., & Glaser, T. (2021). Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry - A European Journal . https://doi.org/10.1002/chem.202102572
Walleck, S., Atanasov, M., Schnack, J., Bill, E., Stammler, A., Bögge, H., and Glaser, T. (2021). Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry - A European Journal .
Walleck, S., et al., 2021. Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry - A European Journal .
S. Walleck, et al., “Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex”, Chemistry - A European Journal , 2021.
Walleck, S., Atanasov, M., Schnack, J., Bill, E., Stammler, A., Bögge, H., Glaser, T.: Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex. Chemistry - A European Journal . (2021).
Walleck, Stephan, Atanasov, Mihail, Schnack, Jürgen, Bill, Eckhard, Stammler, Anja, Bögge, Hartmut, and Glaser, Thorsten. “Rational Design of a Confacial Pentaoctahedron Anisotropic Exchange in a Linear ZnIIFeIIIFeIIIFeIIIZnII Complex”. Chemistry - A European Journal (2021).

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