Der Login über E-Mail und Passwort wird in Kürze abgeschaltet. Für Externe steht ab sofort der Login über ORCID zur Verfügung.
The login via e-mail and password will be retired in the near future. External uses can login via ORCID from now on.
 

Electronic and Magnetic Properties of Ferrous Iron in a True Square-Planar Molecular Environment

Simple item page
dc.contributor.author Diederich, Tim Marcel
dc.contributor.author Wehland, Tim
dc.contributor.author Schrodt, Maximilian
dc.contributor.author Kochetov, Nikolai
dc.contributor.author Schnegg, Alexander
dc.contributor.author Jimenez-Munoz, Carlos
dc.contributor.author Krewald, Vera
dc.contributor.author Ni, Lingmei
dc.contributor.author Segura Salas, Nicole
dc.contributor.author Kramm, Ulrike
dc.contributor.author Ballman, Joachim
dc.contributor.author Enders, Markus
dc.date.accessioned 2025-05-27T09:30:24Z
dc.date.available 2025-05-27T09:30:24Z
dc.date.created 2025-05-25
dc.date.issued 2025-05-27
dc.description The electronic and magnetic properties of ferrous iron in the substituted iron phthalocyanine, FePcOAr, exhibiting a true square-planar molecular environment, are investigated. Inhibition of intermolecular interactions by steric substituents, allows detailed investigation of the electronic structure arising from the planar geometry of the d6 electron configuration. Complementary magnetometry, Mössbauer, FD-FT THz-EPR and paramagnetic NMR spectroscopies show that FePcOAr has an S = 1 ground state with large positive, axial zero-field splitting and a strongly anisotropic g-tensor, with two g-values much larger than the free electron g-value and one smaller. Correlation between the magnetic properties and the electronic structure is provided by high-level quantum chemical calculations. The calculations indicate a nearly triply degenerate ground level, in which spin-orbit coupling mixes the isolated 3A2g ground state with two excited 3Eg states, whose energy gaps to the ground state are almost identical. These findings provide valuable insights in the electronic structure of phthalocyanines and the long standing discussion on their true electronic ground level, which has important implications for the application of this important class of complexes in catalysis and magnetic materials. de_DE
dc.identifier.uri https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4612
dc.identifier.uri https://doi.org/10.48328/tudatalib-1787
dc.language.iso en de_DE
dc.rights.licenseODC-BY-1.0 (https://opendatacommons.org/licenses/by/1.0/)
dc.subject iron phthalocyanine de_DE
dc.subject Moessbauer de_DE
dc.subject NMR de_DE
dc.subject SQUID de_DE
dc.subject HF-EPR de_DE
dc.subject DFT de_DE
dc.subject CASSCF/NEVPT2 de_DE
dc.subject.classification 3.17-01
dc.subject.ddc 540
dc.title Electronic and Magnetic Properties of Ferrous Iron in a True Square-Planar Molecular Environment de_DE
dc.type Dataset de_DE
dcterms.accessRights restrictedAccess
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
tuda.project DFG | SFB1487 | TP_B04_Krewald_DA
tuda.unit TUDa

Files

Original bundle

Now showing 1 - 6 of 6
NameDescriptionSizeFormat
Computational_Data.zip230 MBZIP-Archivdateien Download
Moessbauer.rar12.97 KBUnknown data format Download
NMR.zip43.2 MBZIP-Archivdateien Download
SQUID.zip7.33 KBZIP-Archivdateien Download
THz-EPR_FeII_Pc_Exp_data.zip648.1 KBZIP-Archivdateien Download
THz-EPR_FeII_Pc_Exp_data.zip648.1 KBZIP-Archivdateien Download
Simple item page

Collections