Singlet–triplet bistability in a 1,3-phenylene-based bis(aminoxyl) diradical

Rajca, Andrzej; Lu, Kan; Rajca, Suchada; Ross, Charles R.

doi:10.1039/a901906e

Cited by 29 publications

(41 citation statements)

References 18 publications

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“…Power [8] and Lee et al reviewed persistent stable free radicals of Group 14. [9] Grützmacher et al [10] reported on radicals of main-group elements, Rajca et al [11] described singlet-triplet bistability and Roques et al [12] investigated the exchange in silole-bridged biradicals. Neese et al [13] studied the interaction of radical pairs through bonds and through space.…”

Section: Dedicated To Professor Heribert Offermanns On the Occasion Omentioning

confidence: 98%

Conversion of a Singlet Silylene to a stable Biradical

et al. 2012

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Silicon becomes colored: Stable biradicals were prepared from an N‐heterocyclic carbene stabilized SiCl2 and a cyclic alkyl(amino)carbene, and characterized as two polymorphs. The deep‐blue crystals of one polymorph are stable upon exposure to air for about a week, while the solution in THF decomposes rapidly when exposed to air. In a side reaction, the different carbene species react with each other under CH activation and CC bond formation in the presence of the biradical.

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Section: Dedicated To Professor Heribert Offermanns On the Occasion Omentioning

confidence: 98%

Conversion of a Singlet Silylene to a stable Biradical

et al. 2012

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“…A promising synthetic route toward stable organic polyradicals would be to protect the magnetic centers with cumbersome and inert chemical groups, but this proposal faces against a number of experimental and theoretical difficulties. From the experimental point of view, the group of Rajca has recently succeeded in synthetizing several organic polyradicals 4,7,8 and, in particular, a very promising tetraradical molecule based on aminyl groups, which is the object of the present investigation. 9 Full experimental characterization of such species is, however, not yet fully feasible, and, in particular, several difficulties are encountered in the experimental estimate of the energy gap among the different spin states.…”

Section: Introductionmentioning

confidence: 99%

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

Barone

Cacelli

Ferretti

et al. 2017

Phys. Chem. Chem. Phys.

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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.

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“…Grützmacher et al [10] berichteten über Radikale von Hauptgruppenelementen. Rajca et al [11] beschrieben Singulett-Triplett-Bistabilitäten und Roques et al [12] untersuchten den Austausch in silolverbrückten Biradikalen. Studien über die Bindungs-und Raumwechselwirkungen zwischen Radikalpaaren wurden von Neese et al [13] verçffentlicht.…”

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Umwandlung eines Singulett‐Silylens in ein stabiles Biradikal

et al. 2012

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Silicium wird farbig: Stabile Biradikale wurden aus durch ein N-heterocyclisches Carben stabilisiertem SiCl2 und einem cyclischen Alkyl(amino)carben hergestellt und als zwei Polymorphe charakterisiert. Die tiefblauen Kristalle des einen Polymorphs sind etwa eine Woche lang luftstabil. In THF-Lösung zerfallen sie jedoch schnell an der Luft. In einer Nebenreaktion reagieren die unterschiedlichen Carbenspezies miteinander unter C-H-Aktivierung und C-C-Bindungsknüpfung in Anwesenheit des Biradikals

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Singlet–triplet bistability in a 1,3-phenylene-based bis(aminoxyl) diradical

Cited by 29 publications

References 18 publications

Conversion of a Singlet Silylene to a stable Biradical

Conversion of a Singlet Silylene to a stable Biradical

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

Umwandlung eines Singulett‐Silylens in ein stabiles Biradikal

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