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ESR/ENDOR/TRIPLE spectroscopies and density functional theory calculations have shown that the π-spin delocalization onto the corannulene moiety is lower than that of the oxoverdazyl derivative with corannulene in the ground state.
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There is a large upfield shift observed for the Si NMR resonance arising from the β-silicon (with respect to the phosphide center) of the formal silicon silicon double bond, which was observed at −39.9 ppm (JSi P=35.4 Hz) (consistent with significant delocalization of negative charge onto this atom, as represented in the second resonance form in Scheme 2).
It is well-known that intermolecular magnetic interactions between [ReCl6]2− anions can be non-negligible because of the strong π spin delocalization from the ReIV ion onto the chlorine ions, mediating an interaction between spin densities on neighbouring molecules.
Radical Ra can be easily formed by the removal of the proton from the tertiary carbon; radical Rb is created from delocalization of the spin of the radical Ra onto the benzene ring; and radical Rc may be generated from the interaction of a carbon-centered radical with dioxygen from the air which forms a carbon-superoxide center.
The 'electron injection' (delocalization) of the free radical from the tyrosine ring onto the carbon nanotubes was studied and characterized by a combination of electron paramagnetic resonance, Raman and X-ray photoelectron spectroscopies, thermogravimetric analysis, as well as transmission electron and atomic force microscopies.
The U Hubbard term in GGA+U allows charges to be localized onto particular ions of mixed-valence systems, while pure GGA results in delocalization of charge over all metal atoms.
Onto plays.
Onto odile.
The anion stability also depends on electron delocalization and aromaticity.
Aromaticiy is an intuitive concept which essentially implies electron delocalization.
The higher n̄ gets, the stronger will be the delocalization.
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