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Carbones (-C 2- -), carbenes (-C:-) and carbodications (-C 2+ -) on the magnetic criterion.

Erich KleinpeterAndreas Koch
Published in: Organic & biomolecular chemistry (2024)
The spatial magnetic properties, particularly the through-space NMR shieldings (TSNMRSs, the anisotropy effect in 1 H NMR spectroscopy) of carbenes, carbones and carbodication (carbo2+) compounds (with and without stabilization by NMe 2 π-donation) and those of a number of carbo2+ analogues have been calculated using the GIAO perturbation method, employing the nucleus-independent chemical shift (NICS) concept, and visualized as iso-chemical-shielding surfaces (ICSS) of various sizes and directions. TSNMRSs prove the electronic structure of carbo2+ compounds to be completely different from those of carbenes and carbones, preferring both the π-electron distribution and the structure of allenes/cumulenes despite the central carbon atom being the most electrophilic centre.
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