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DFT calculation of the spin density distribution in tert-butyl phenyl nitroxides and phenyl nitronyl nitroxides reveals striking differences between these closely related classes of radicals. The spin density on the phenyl ring in nitronyl nitroxide radicals is due to spin polarization and only very small compared to the spin density on the ONCNO unit. In tert-butyl phenyl nitroxides, direct delocalization...
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