Title of article
Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals
Author/Authors
Heikki M. Tuononen، نويسنده , , Tristram Chivers، نويسنده , , Andrea Armstrong، نويسنده , , Chantall Fedorchuk، نويسنده , , René T. Boeré، نويسنده ,
Issue Information
دوفصلنامه با شماره پیاپی سال 2007
Pages
11
From page
2705
To page
2715
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
Spectral simulation , DFT calculations , EPR spectroscopy , Main group radicals
Journal title
Journal of Organometallic Chemistry
Serial Year
2007
Journal title
Journal of Organometallic Chemistry
Record number
1377792
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