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Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals |
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| Authors: | Heikki M. Tuononen Tristram Chivers Chantall Fedorchuk |
| Affiliation: | a Department of Chemistry, University of Jyväskylä, FI-40014 Jyväskylä, Finland b Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4 c Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta, Canada T1K 3M4 |
| Abstract: | 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. |
| Keywords: | EPR spectroscopy Main group radicals Spectral simulation DFT calculations |
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