Chemical Shifts of Diamagnetic Azafullerenes: (C59N)2 and C59HN

**(13)C and **(15)N chemical shifts are calculated for azafullerenes (C59N)2 and C59HN using the GIAO (gauge including atomic orbitals)-SCF method and based on the geometry obtained with the density-functional-theory BLYP scheme (J. Am. Chem. Soc. 118, 11335 (1996)). Our results are in good agreement with the available experimental data, in particular for the ``anomalous'' shift of the saturated carbon, establish the [6,6]-closed configuration for the dimer, and support the calculated structures for both molecules.

By: M. Buhl (Univ. Zurich, Switz.), A. Curioni, W. Andreoni

Published in: Chemical Physics Letters, volume 274, (no ), pages 231-4 in 1997

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