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Egner, Sebastian ; Akintola, Oluseun ; Plass, Winfried ; Liebing, Phil ; Schlörer, Nils ; Hörner, Gerald ; Weber, Birgit:
Axial Perturbation of Intermediate Spin (S = 3/2) Iron(III) Complexes with Square Pyramidal N₄X Coordination : Solid State Structures and Electronic Properties.
In: Zeitschrift für anorganische und allgemeine Chemie.
Bd. 650
(2024)
Heft 15
.
- e202400061.
ISSN 1521-3749
DOI: https://doi.org/10.1002/zaac.202400061
Abstract
The combination of planar-directing, strong-field [N4] ligands with a weak axial field component is known to stabilize five- coordinate iron(III) complexes in otherwise uncommon spin states. In this work, a series of axially perturbed iron(III) complexes of an [N4] macrocyclic ligand of the Jäger type, [Fe(L)X] (with X: Cl, Br, I, NCS) gave intermediate-spin ground states with axially steered admixture of the high-spin state, S= 3/2; 5/2. The nature of the electronic ground-state as deduced
from SQUID magnetometry, 57Fe Mössbauer spectroscopy in the solid, and 1H NMR and EPR spectroscopies in (frozen) solutions was discussed in the light of the solid-state structures, which were obtained from single-crystal X-ray diffraction. A DFT-based protocol was established to quantify the axial field effects and, by including relevant [N4] systems, predict the differential equatorial ligand field components.
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| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Keywords: | Iron; Macrocycle; intermediate spin; spin-admixed states; DFT calculations |
| Institutionen der Universität: | Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie > Ehemalige ProfessorInnen > Professur Anorganische Chemie IV - Univ.-Prof. Dr. Birgit Weber Forschungseinrichtungen > Sonderforschungsbereiche, Forschergruppen > SFB 1585 - MultiTrans – Structured functional materials for multiple transport in nanoscale confinements |
| Titel an der UBT entstanden: | Ja |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Eingestellt am: | 30 Jan 2025 08:29 |
| Letzte Änderung: | 30 Jan 2025 08:29 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/92253 |