Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals
Tuononen, H., Chivers, T., Armstrong, A., Fedorchuk, C., & Boeré, R. (2007). Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals. Journal of Organometallic Chemistry, 692 (13), 2705-2715. doi:10.1016/j.jorganchem.2006.12.019
Published inJournal of Organometallic Chemistry
DisciplineEpäorgaaninen ja analyyttinen kemia
© 2006 Elsevier B.V. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
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.