Chemical shifts of diamagnetic azafullerenes: (C₅₉N) ₂ and C₅₉HN

Abstract

13C and 15N chemical shifts have been calculated for the azafullerenes (C59N)2 and C59HN using the GIAO (gauge including atomic orbitals)-SCF method based on the geometry obtained with the density functional theory BLYP scheme Our results are in good agreement with experimental data, in particular, for the "anomalous" shift of the saturated carbon. Combined with previous calculations of the structural stability and electronic as well as vibrational properties, the present findings confirm the calculated structures for both molecules and establish the [6,6]-closed configuration for the dimer. © 1997 Published by Elsevier Science B.V.