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RESEARCH PRODUCT

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

Andrea ArmstrongChantall FedorchukHeikki M. TuononenTristram ChiversRené T. Boeré

subject

Electron nuclear double resonanceBasis (linear algebra)ChemistryRadicalOrganic ChemistryIsotropypääryhmien alkuaineiden radikaalitBiochemistrySpectral linelaw.inventionInorganic Chemistryspectral simulationlawGroup (periodic table)Computational chemistryMaterials ChemistrysimulointiPhysical and Theoretical ChemistryAtomic physicsEPR spektroskopiaElectron paramagnetic resonancemain group radicalsEPR spectroscopyDoublet state

description

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. peerReviewed

yearjournalcountryeditionlanguage
2007-06-01Journal of Organometallic Chemistry
https://doi.org/10.1016/j.jorganchem.2006.12.019