Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals

The combined use of theoretical and mathematical methods in the analysis of electron paramagnetic resonance data has greatly increased the ability to interpret even the most complex spectra reported for doublet state inorganic main group radicals. This personal account summarizes the theoretical basis of such an approach and provides an in-depth discussion of some recent illustrative examples of the utilization of this methodology in practical applications. The emphasis is on displaying the enormous potential embodied within the approach.

Theoretical calculations have been used in combination with mathematical least-square-fit methods to aid in the analysis of some very complex experimental EPR spectra of inorganic main group radicals. This research has provided fundamental information about many new stable and persistent main group radicals that is not accessible by other methods.Figure optionsDownload as PowerPoint slide