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Complete Assignment of All 13C NMR Signals of Cs Symmetric Monoazafullerene Derivatives by Comparison of Experimental and Calculated Spectra

Hauke F., Chen Z., Hirsch A.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

971-983

The complete assignment of all 31 13C NMRsignals which are due to the fullerene carbon atoms of monoazafullerene derivatives has been carried out for the first time by the systematic comparison of experimental and theoretical spectra calculated by high level DFT methods (GIAO-B3LYP/6-31G*/B3LYP/6-31G*). The assignment is facilitated by the striking similarities of the signal patterns of the sp2-fullerene carbon atoms of two different families of such heterofullerene derivatives with both aryl and alkyl addends.