at Google ScholarTitle data
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.
Vol. 650
(2024)
Issue 15
.
- e202400061.
ISSN 1521-3749
DOI: https://doi.org/10.1002/zaac.202400061
Abstract in another language
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.
Further data
| Item Type: | Article in a journal |
|---|---|
| Refereed: | Yes |
| Keywords: | Iron; Macrocycle; intermediate spin; spin-admixed states; DFT calculations |
| Institutions of the University: | Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Former Professors > Chair Inorganic Chemistry IV - Univ.-Prof. Dr. Birgit Weber Research Institutions > Collaborative Research Centers, Research Unit > SFB 1585 - MultiTrans – Structured functional materials for multiple transport in nanoscale confinements |
| Result of work at the UBT: | Yes |
| DDC Subjects: | 500 Science > 530 Physics 500 Science > 540 Chemistry |
| Date Deposited: | 30 Jan 2025 08:29 |
| Last Modified: | 30 Jan 2025 08:29 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/92253 |