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Issue 13, 2017
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Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance

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Abstract

Open-shell organic molecules possessing more than two unpaired electrons and sufficient stability even at room temperature are very unusual, but few were recently synthesized that promise a number of fascinating applications. Unfortunately, reliable structural information is not available and only lower limits can be estimated for energy splittings between the different spin states. On these grounds, we introduce here an effective ‘virtual magnetic balance’, a robust and user-friendly tool purposely tailored for polyradicals and devised to be used in parallel with experimental studies. The main objective of this tool is to provide reliable structures and quantitative splittings of spin states of large, complex molecules. We achieved this objective with reasonable computation times and in a theoretical framework that allows disentanglement of different stereo-electronic effects contributing to the overall experimental result. A recently synthesized tetraradical with remarkable chemical stability was used as a case study.

Graphical abstract: Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance

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Publication details

The article was received on 10 Jan 2017, accepted on 27 Feb 2017 and first published on 27 Feb 2017


Article type: Paper
DOI: 10.1039/C7CP00186J
Citation: Phys. Chem. Chem. Phys., 2017,19, 9039-9044
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    Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance

    V. Barone, I. Cacelli, A. Ferretti and G. Prampolini, Phys. Chem. Chem. Phys., 2017, 19, 9039
    DOI: 10.1039/C7CP00186J

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