EasySpin forum

Hello and sorry for the dumb question. I have a powder spectrum of an organic triplet biradical collected at room temp. I can roughly simulate as an S =1 system and lwpp seems to give better fits than DStrain (although that might be my own lack of experience with powder spectra!). I get out D = 26 M...

The large linewidth points to static or dynamic heterogeneity in your sample. The ORCA calculation does not capture this - in fact, it does capture any heterogeneity, since it calculates parameter for a single molecule with fixed and static geometry. It's crucial to understand the physical reason b...

Forgive my inexperience with matlab and Easyspin and thank you for this free resource. The EasySpin forums are making it into my thesis acknowledgements for sure. We collected an experimental spectrum of a suspected homogeneous Mn(0) radical with N donor ligands at room temp in 2MeTHF. We should exp...