Simultispin: A versatile graphical user interface for the simulation of solid-state continuous wave EPR spectra

Abstract Solid-state continuous wave (cw) electronic paramagnetic resonance (EPR) spectroscopy is particularly suitable for metal complex analysis. Extracting magnetic parameters by simulation is often necessary to describe the electronic structure of the studied molecular compounds that can have various electronic spin states and characterized by different parameters like g-values, hyperfine coupling or zero field splitting values. Easyspin toolbox on MATLAB is a powerful tool, but for the user, it requires spending time with coding and could discourage nonexperts. Facing this context, we have developed a graphical user interface called Simultispin, dedicated to solid-state cw-EPR spectra simulation. Some examples of experimental spectra of metal complexes (mixture of low spin and high spin FeIII complexes, dynamic disorder of a CuII complex, photogeneration of a MnIII complex), highlighting specific solid-state functions, are described and analyzed based on simulations performed with Simultispin. We hope that its ergonomy and the ease to set up a complete set of parameters to get reliable simulations could help a large EPR community to improve the efficiency of their interpretations.

Références

Titre
Simultispin: A versatile graphical user interface for the simulation of solid-state continuous wave EPR spectra
Type de publication
Article de revue
Année de publication
2020
Revue
Magnetic Resonance in Chemistry
Volume
58
Pagination
718-726
Soumis le 4 février 2021