Simulating Frequency-Domain Electron Paramagnetic Resonance: Bridging the Gap between Experiment and Magnetic Parameters for High-Spin Transition-Metal Ion Complexes

We present a comparison of experimental and simulated frequency- and field-domain electron paramagnetic resonance (EPR) spectra of integer and half-integer high-spin transition-metal ion complexes. For the simulation of EPR spectra a new tool within the EPR simulation software EasySpin is introduced...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2015-10, Vol.119 (43), p.13816-13824
Main Authors: Nehrkorn, Joscha, Telser, Joshua, Holldack, Karsten, Stoll, Stefan, Schnegg, Alexander
Format: Article
Language:English
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Summary:We present a comparison of experimental and simulated frequency- and field-domain electron paramagnetic resonance (EPR) spectra of integer and half-integer high-spin transition-metal ion complexes. For the simulation of EPR spectra a new tool within the EPR simulation software EasySpin is introduced, which allows for field- and frequency-domain EPR simulations with the same theoretical model and the same set of spin Hamiltonian parameters. The utility of this approach is demonstrated on the integer-spin complexes NiBr2(PPh3)2 and [Tp2Mn]­SbF6 (both S = 1) and the half-integer-spin Fe­(III) porphyrins, hemin (Fe­(PPIX)­Cl) and Fe­(TPP)Cl (both S = 5/2). We demonstrate that the combination of field- and frequency-domain EPR techniques allows the determination of spin Hamiltonian parameters, in particular large zero-field splittings, with high accuracy.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.5b04156