CHEMICAL-SHIFTS OF DIAMAGNETIC AZAFULLERENES - (C59N)(2) AND C59HN

C-13 and N-15 chemical shifts have been calculated for the azafulleren es (C59N)(2) and C59HN using the GIAO (gauge including atomic orbitals )-SCF method based on the geometry obtained with the density functiona l theory BLYP scheme Our results are in good agreement with experiment al data, in particular, for the ''anomalous'' shift of the saturated c arbon. Combined with previous calculations of the structural stability and electronic as well as vibrational properties, the present finding s confirm the calculated structures for both molecules and establish t he [6,6]-closed configuration for the dimer. (C) 1997 Published by Els evier Science B.V.