Details

Autor(en) / Beteiligte

• Kleinpeter, Erich
• Koch, Andreas

Titel

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

Ist Teil von

• Organic & biomolecular chemistry, 2024-02, Vol.22 (9), p.197-1914

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. The spatial magnetic properties (TSNMRSs) unequivocally prove the allene-like π-electron distribution and geometry of dis-dimethylamino-carbo2+ and of the carbo2+ family.